caddsuite_mac10_6: CADDSuite-1.5/data/QSAR/dragon

annotate CADDSuite-1.5/data/QSAR/dragon_descriptors.txt @ 7:bfab27640f5e draft

CADDSuite version 1.5

author	Marcel Schumann <schumann.marcel@gmail.com>
date	Tue, 24 Jul 2012 11:13:59 -0400
parents
children

rev	line source
7 bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1 MW molecular weight
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	2 AMW average molecular weight
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	3 Sv sum of atomic van der Waals volumes (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	4 Se sum of atomic Sanderson electronegativities (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	5 Sp sum of atomic polarizabilities (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	6 Ss sum of Kier-Hall electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	7 Mv mean atomic van der Waals volume (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	8 Me mean atomic Sanderson electronegativity (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	9 Mp mean atomic polarizability (scaled on Carbon atom)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	10 Ms mean electrotopological state
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	11 nAT number of atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	12 nSK number of non-H atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	13 nBT number of bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	14 nBO number of non-H bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	15 nBM number of multiple bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	16 SCBO sum of conventional bond orders (H-depleted)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	17 ARR aromatic ratio
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	18 nCIC number of rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	19 nCIR number of circuits
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	20 RBN number of rotatable bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	21 RBF rotatable bond fraction
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	22 nDB number of double bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	23 nTB number of triple bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	24 nAB number of aromatic bonds
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	25 nH number of Hydrogen atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	26 nC number of Carbon atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	27 nN number of Nitrogen atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	28 nO number of Oxygen atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	29 nP number of Phosphorous atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	30 nS number of Sulfur atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	31 nF number of Fluorine atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	32 nCL number of Chlorine atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	33 nBR number of Bromine atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	34 nI number of Iodine atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	35 nB number of Boron atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	36 nHM number of heavy atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	37 nX number of halogen atoms
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	38 nR03 number of 3-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	39 nR04 number of 4-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	40 nR05 number of 5-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	41 nR06 number of 6-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	42 nR07 number of 7-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	43 nR08 number of 8-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	44 nR09 number of 9-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	45 nR10 number of 10-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	46 nR11 number of 11-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	47 nR12 number of 12-membered rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	48 nBnz number of benzene-like rings
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	49 ZM1 first Zagreb index M1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	50 ZM1V first Zagreb index by valence vertex degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	51 ZM2 second Zagreb index M2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	52 ZM2V second Zagreb index by valence vertex degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	53 Qindex Quadratic index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	54 SNar Narumi simple topological index (log)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	55 HNar Narumi harmonic topological index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	56 GNar Narumi geometric topological index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	57 Xt Total structure connectivity index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	58 Dz Pogliani index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	59 Ram ramification index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	60 Pol polarity number
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	61 LPRS log of product of row sums (PRS)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	62 VDA average vertex distance degree
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	63 MSD mean square distance index (Balaban)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	64 SMTI Schultz Molecular Topological Index (MTI)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	65 SMTIV Schultz MTI by valence vertex degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	66 GMTI Gutman Molecular Topological Index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	67 GMTIV Gutman MTI by valence vertex degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	68 Xu Xu index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	69 SPI superpendentic index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	70 W Wiener W index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	71 WA mean Wiener index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	72 Har Harary H index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	73 Har2 square reciprocal distance sum index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	74 QW quasi-Wiener index (Kirchhoff number)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	75 TI1 first Mohar index TI1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	76 TI2 second Mohar index TI2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	77 STN spanning tree number (log)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	78 HyDp hyper-distance-path index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	79 RHyDp reciprocal hyper-distance-path index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	80 w detour index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	81 ww hyper-detour index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	82 Rww reciprocal hyper-detour index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	83 D/D distance/detour index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	84 Wap all-path Wiener index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	85 WhetZ Wiener-type index from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	86 Whetm Wiener-type index from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	87 Whetv Wiener-type index from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	88 Whete Wiener-type index from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	89 Whetp Wiener-type index from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	90 J Balaban distance connectivity index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	91 JhetZ Balaban-type index from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	92 Jhetm Balaban-type index from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	93 Jhetv Balaban-type index from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	94 Jhete Balaban-type index from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	95 Jhetp Balaban-type index from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	96 MAXDN maximal electrotopological negative variation
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	97 MAXDP maximal electrotopological positive variation
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	98 DELS molecular electrotopological variation
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	99 TIE E-state topological parameter
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	100 S0K Kier symmetry index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	101 S1K 1-path Kier alpha-modified shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	102 S2K 2-path Kier alpha-modified shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	103 S3K 3-path Kier alpha-modified shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	104 PHI Kier flexibility index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	105 BLI Kier benzene-likeliness index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	106 PW2 path/walk 2 - Randic shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	107 PW3 path/walk 3 - Randic shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	108 PW4 path/walk 4 - Randic shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	109 PW5 path/walk 5 - Randic shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	110 PJI2 2D Petitjean shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	111 CSI eccentric connectivity index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	112 ECC eccentricity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	113 AECC average eccentricity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	114 DECC eccentric
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	115 MDDD mean distance degree deviation
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	116 UNIP unipolarity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	117 CENT centralization
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	118 VAR variation
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	119 BAC Balaban centric index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	120 Lop Lopping centric index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	121 ICR radial centric information index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	122 D/Dr03 distance/detour ring index of order 3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	123 D/Dr04 distance/detour ring index of order 4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	124 D/Dr05 distance/detour ring index of order 5
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	125 D/Dr06 distance/detour ring index of order 6
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	126 D/Dr07 distance/detour ring index of order 7
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	127 D/Dr08 distance/detour ring index of order 8
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	128 D/Dr09 distance/detour ring index of order 9
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	129 D/Dr10 distance/detour ring index of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	130 D/Dr11 distance/detour ring index of order 11
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	131 D/Dr12 distance/detour ring index of order 12
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	132 T(N..N) sum of topological distances between N..N
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	133 T(N..O) sum of topological distances between N..O
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	134 T(N..S) sum of topological distances between N..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	135 T(N..P) sum of topological distances between N..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	136 T(N..F) sum of topological distances between N..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	137 T(N..Cl) sum of topological distances between N..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	138 T(N..Br) sum of topological distances between N..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	139 T(N..I) sum of topological distances between N..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	140 T(O..O) sum of topological distances between O..O
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	141 T(O..S) sum of topological distances between O..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	142 T(O..P) sum of topological distances between O..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	143 T(O..F) sum of topological distances between O..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	144 T(O..Cl) sum of topological distances between O..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	145 T(O..Br) sum of topological distances between O..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	146 T(O..I) sum of topological distances between O..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	147 T(S..S) sum of topological distances between S..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	148 T(S..P) sum of topological distances between S..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	149 T(S..F) sum of topological distances between S..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	150 T(S..Cl) sum of topological distances between S..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	151 T(S..Br) sum of topological distances between S..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	152 T(S..I) sum of topological distances between S..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	153 T(P..P) sum of topological distances between P..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	154 T(P..F) sum of topological distances between P..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	155 T(P..Cl) sum of topological distances between P..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	156 T(P..Br) sum of topological distances between P..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	157 T(P..I) sum of topological distances between P..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	158 T(F..F) sum of topological distances between F..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	159 T(F..Cl) sum of topological distances between F..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	160 T(F..Br) sum of topological distances between F..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	161 T(F..I) sum of topological distances between F..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	162 T(Cl..Cl) sum of topological distances between Cl..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	163 T(Cl..Br) sum of topological distances between Cl..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	164 T(Cl..I) sum of topological distances between Cl..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	165 T(Br..Br) sum of topological distances between Br..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	166 T(Br..I) sum of topological distances between Br..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	167 T(I..I) sum of topological distances between I..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	168 MWC01 molecular walk count of order 01 (number of non-H bonds, nBO)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	169 MWC02 molecular walk count of order 02
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	170 MWC03 molecular walk count of order 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	171 MWC04 molecular walk count of order 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	172 MWC05 molecular walk count of order 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	173 MWC06 molecular walk count of order 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	174 MWC07 molecular walk count of order 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	175 MWC08 molecular walk count of order 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	176 MWC09 molecular walk count of order 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	177 MWC10 molecular walk count of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	178 TWC total walk count
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	179 SRW01 self-returning walk count of order 01 (number of non-H atoms, nSK)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	180 SRW02 self-returning walk count of order 02 (twice the number of non-H bonds)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	181 SRW03 self-returning walk count of order 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	182 SRW04 self-returning walk count of order 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	183 SRW05 self-returning walk count of order 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	184 SRW06 self-returning walk count of order 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	185 SRW07 self-returning walk count of order 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	186 SRW08 self-returning walk count of order 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	187 SRW09 self-returning walk count of order 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	188 SRW10 self-returning walk count of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	189 MPC01 molecular path count of order 01 (number of non-H bonds, nBO)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	190 MPC02 molecular path count of order 02 (Gordon-Scantlebury index)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	191 MPC03 molecular path count of order 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	192 MPC04 molecular path count of order 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	193 MPC05 molecular path count of order 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	194 MPC06 molecular path count of order 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	195 MPC07 molecular path count of order 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	196 MPC08 molecular path count of order 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	197 MPC09 molecular path count of order 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	198 MPC10 molecular path count of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	199 piPC01 molecular multiple path count of order 01 (sum of conventional bond orders, SCBO)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	200 piPC02 molecular multiple path count of order 02
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	201 piPC03 molecular multiple path count of order 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	202 piPC04 molecular multiple path count of order 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	203 piPC05 molecular multiple path count of order 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	204 piPC06 molecular multiple path count of order 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	205 piPC07 molecular multiple path count of order 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	206 piPC08 molecular multiple path count of order 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	207 piPC09 molecular multiple path count of order 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	208 piPC10 molecular multiple path count of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	209 TPC total path count
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	210 piID conventional bond-order ID number
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	211 PCR ratio of multiple path count over path count
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	212 PCD difference between multiple path count and path count
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	213 CID Randic ID number
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	214 BID Balaban ID number
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	215 ISIZ information index on molecular size
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	216 IAC total information index of atomic composition
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	217 AAC mean information index on atomic composition
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	218 IDE mean information content on the distance equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	219 IDM mean information content on the distance magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	220 IDDE mean information content on the distance degree equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	221 IDDM mean information content on the distance degree magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	222 IDET total information content on the distance equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	223 IDMT total information content on the distance magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	224 IVDE mean information content on the vertex degree equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	225 IVDM mean information content on the vertex degree magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	226 HVcpx graph vertex complexity index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	227 HDcpx graph distance complexity index (log)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	228 Uindex Balaban U index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	229 Vindex Balaban V index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	230 Xindex Balaban X index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	231 Yindex Balaban Y index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	232 IC0 information content index (neighborhood symmetry of 0-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	233 TIC0 total information content index (neighborhood symmetry of 0-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	234 SIC0 structural information content (neighborhood symmetry of 0-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	235 CIC0 complementary information content (neighborhood symmetry of 0-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	236 BIC0 bond information content (neighborhood symmetry of 0-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	237 IC1 information content index (neighborhood symmetry of 1-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	238 TIC1 total information content index (neighborhood symmetry of 1-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	239 SIC1 structural information content (neighborhood symmetry of 1-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	240 CIC1 complementary information content (neighborhood symmetry of 1-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	241 BIC1 bond information content (neighborhood symmetry of 1-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	242 IC2 information content index (neighborhood symmetry of 2-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	243 TIC2 total information content index (neighborhood symmetry of 2-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	244 SIC2 structural information content (neighborhood symmetry of 2-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	245 CIC2 complementary information content (neighborhood symmetry of 2-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	246 BIC2 bond information content (neighborhood symmetry of 2-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	247 IC3 information content index (neighborhood symmetry of 3-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	248 TIC3 total information content index (neighborhood symmetry of 3-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	249 SIC3 structural information content (neighborhood symmetry of 3-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	250 CIC3 complementary information content (neighborhood symmetry of 3-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	251 BIC3 bond information content (neighborhood symmetry of 3-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	252 IC4 information content index (neighborhood symmetry of 4-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	253 TIC4 total information content index (neighborhood symmetry of 4-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	254 SIC4 structural information content (neighborhood symmetry of 4-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	255 CIC4 complementary information content (neighborhood symmetry of 4-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	256 BIC4 bond information content (neighborhood symmetry of 4-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	257 IC5 information content index (neighborhood symmetry of 5-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	258 TIC5 total information content index (neighborhood symmetry of 5-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	259 SIC5 structural information content (neighborhood symmetry of 5-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	260 CIC5 complementary information content (neighborhood symmetry of 5-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	261 BIC5 bond information content (neighborhood symmetry of 5-order)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	262 ATS1m Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	263 ATS2m Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	264 ATS3m Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	265 ATS4m Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	266 ATS5m Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	267 ATS6m Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	268 ATS7m Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	269 ATS8m Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	270 ATS1v Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	271 ATS2v Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	272 ATS3v Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	273 ATS4v Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	274 ATS5v Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	275 ATS6v Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	276 ATS7v Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	277 ATS8v Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	278 ATS1e Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	279 ATS2e Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	280 ATS3e Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	281 ATS4e Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	282 ATS5e Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	283 ATS6e Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	284 ATS7e Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	285 ATS8e Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	286 ATS1p Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	287 ATS2p Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	288 ATS3p Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	289 ATS4p Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	290 ATS5p Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	291 ATS6p Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	292 ATS7p Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	293 ATS8p Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	294 MATS1m Moran autocorrelation - lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	295 MATS2m Moran autocorrelation - lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	296 MATS3m Moran autocorrelation - lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	297 MATS4m Moran autocorrelation - lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	298 MATS5m Moran autocorrelation - lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	299 MATS6m Moran autocorrelation - lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	300 MATS7m Moran autocorrelation - lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	301 MATS8m Moran autocorrelation - lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	302 MATS1v Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	303 MATS2v Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	304 MATS3v Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	305 MATS4v Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	306 MATS5v Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	307 MATS6v Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	308 MATS7v Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	309 MATS8v Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	310 MATS1e Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	311 MATS2e Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	312 MATS3e Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	313 MATS4e Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	314 MATS5e Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	315 MATS6e Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	316 MATS7e Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	317 MATS8e Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	318 MATS1p Moran autocorrelation - lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	319 MATS2p Moran autocorrelation - lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	320 MATS3p Moran autocorrelation - lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	321 MATS4p Moran autocorrelation - lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	322 MATS5p Moran autocorrelation - lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	323 MATS6p Moran autocorrelation - lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	324 MATS7p Moran autocorrelation - lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	325 MATS8p Moran autocorrelation - lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	326 GATS1m Geary autocorrelation - lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	327 GATS2m Geary autocorrelation - lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	328 GATS3m Geary autocorrelation - lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	329 GATS4m Geary autocorrelation - lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	330 GATS5m Geary autocorrelation - lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	331 GATS6m Geary autocorrelation - lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	332 GATS7m Geary autocorrelation - lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	333 GATS8m Geary autocorrelation - lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	334 GATS1v Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	335 GATS2v Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	336 GATS3v Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	337 GATS4v Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	338 GATS5v Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	339 GATS6v Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	340 GATS7v Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	341 GATS8v Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	342 GATS1e Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	343 GATS2e Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	344 GATS3e Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	345 GATS4e Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	346 GATS5e Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	347 GATS6e Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	348 GATS7e Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	349 GATS8e Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	350 GATS1p Geary autocorrelation - lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	351 GATS2p Geary autocorrelation - lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	352 GATS3p Geary autocorrelation - lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	353 GATS4p Geary autocorrelation - lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	354 GATS5p Geary autocorrelation - lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	355 GATS6p Geary autocorrelation - lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	356 GATS7p Geary autocorrelation - lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	357 GATS8p Geary autocorrelation - lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	358 EPS0 edge connectivity index of order 0
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	359 EPS1 edge connectivity index of order 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	360 EEig01x Eigenvalue 01from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	361 EEig02x Eigenvalue 02from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	362 EEig03x Eigenvalue 03from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	363 EEig04x Eigenvalue 04from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	364 EEig05x Eigenvalue 05from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	365 EEig06x Eigenvalue 06from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	366 EEig07x Eigenvalue 07from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	367 EEig08x Eigenvalue 08from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	368 EEig09x Eigenvalue 09from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	369 EEig10x Eigenvalue 10from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	370 EEig11x Eigenvalue 11from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	371 EEig12x Eigenvalue 12from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	372 EEig13x Eigenvalue 13from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	373 EEig14x Eigenvalue 14from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	374 EEig15x Eigenvalue 15from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	375 EEig01d Eigenvalue 01 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	376 EEig02d Eigenvalue 02 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	377 EEig03d Eigenvalue 03 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	378 EEig04d Eigenvalue 04 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	379 EEig05d Eigenvalue 05 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	380 EEig06d Eigenvalue 06 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	381 EEig07d Eigenvalue 07 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	382 EEig08d Eigenvalue 08 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	383 EEig09d Eigenvalue 09 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	384 EEig10d Eigenvalue 10 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	385 EEig11d Eigenvalue 11 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	386 EEig12d Eigenvalue 12 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	387 EEig13d Eigenvalue 13 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	388 EEig14d Eigenvalue 14 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	389 EEig15d Eigenvalue 15 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	390 EEig01r Eigenvalue 01 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	391 EEig02r Eigenvalue 02 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	392 EEig03r Eigenvalue 03 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	393 EEig04r Eigenvalue 04 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	394 EEig05r Eigenvalue 05 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	395 EEig06r Eigenvalue 06 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	396 EEig07r Eigenvalue 07 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	397 EEig08r Eigenvalue 08 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	398 EEig09r Eigenvalue 09 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	399 EEig10r Eigenvalue 10 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	400 EEig11r Eigenvalue 11 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	401 EEig12r Eigenvalue 12 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	402 EEig13r Eigenvalue 13 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	403 EEig14r Eigenvalue 14 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	404 EEig15r Eigenvalue 15 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	405 ESpm01u Spectral moment 01 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	406 ESpm02u Spectral moment 02 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	407 ESpm03u Spectral moment 03 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	408 ESpm04u Spectral moment 04 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	409 ESpm05u Spectral moment 05 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	410 ESpm06u Spectral moment 06 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	411 ESpm07u Spectral moment 07 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	412 ESpm08u Spectral moment 08 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	413 ESpm09u Spectral moment 09 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	414 ESpm10u Spectral moment 10 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	415 ESpm11u Spectral moment 11 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	416 ESpm12u Spectral moment 12 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	417 ESpm13u Spectral moment 13 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	418 ESpm14u Spectral moment 14 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	419 ESpm15u Spectral moment 15 from edge adj. matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	420 ESpm01x Spectral moment 01 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	421 ESpm02x Spectral moment 02 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	422 ESpm03x Spectral moment 03 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	423 ESpm04x Spectral moment 04 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	424 ESpm05x Spectral moment 05 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	425 ESpm06x Spectral moment 06 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	426 ESpm07x Spectral moment 07 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	427 ESpm08x Spectral moment 08 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	428 ESpm09x Spectral moment 09 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	429 ESpm10x Spectral moment 10 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	430 ESpm11x Spectral moment 11 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	431 ESpm12x Spectral moment 12 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	432 ESpm13x Spectral moment 13 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	433 ESpm14x Spectral moment 14 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	434 ESpm15x Spectral moment 15 from edge adj. matrix weighted by edge degrees
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	435 ESpm01d Spectral moment 01 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	436 ESpm02d Spectral moment 02 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	437 ESpm03d Spectral moment 03 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	438 ESpm04d Spectral moment 04 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	439 ESpm05d Spectral moment 05 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	440 ESpm06d Spectral moment 06 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	441 ESpm07d Spectral moment 07 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	442 ESpm08d Spectral moment 08 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	443 ESpm09d Spectral moment 09 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	444 ESpm10d Spectral moment 10 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	445 ESpm11d Spectral moment 11 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	446 ESpm12d Spectral moment 12 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	447 ESpm13d Spectral moment 13 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	448 ESpm14d Spectral moment 14 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	449 ESpm15d Spectral moment 15 from edge adj. matrix weighted by dipole moments
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	450 ESpm01r Spectral moment 01 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	451 ESpm02r Spectral moment 02 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	452 ESpm03r Spectral moment 03 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	453 ESpm04r Spectral moment 04 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	454 ESpm05r Spectral moment 05 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	455 ESpm06r Spectral moment 06 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	456 ESpm07r Spectral moment 07 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	457 ESpm08r Spectral moment 08 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	458 ESpm09r Spectral moment 09 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	459 ESpm10r Spectral moment 10 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	460 ESpm11r Spectral moment 11 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	461 ESpm12r Spectral moment 12 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	462 ESpm13r Spectral moment 13 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	463 ESpm14r Spectral moment 14 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	464 ESpm15r Spectral moment 15 from edge adj. matrix weighted by resonance integrals
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	465 BEHm1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	466 BEHm2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	467 BEHm3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	468 BEHm4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	469 BEHm5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	470 BEHm6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	471 BEHm7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	472 BEHm8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	473 BELm1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	474 BELm2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	475 BELm3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	476 BELm4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	477 BELm5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	478 BELm6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	479 BELm7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	480 BELm8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	481 BEHv1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	482 BEHv2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	483 BEHv3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	484 BEHv4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	485 BEHv5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	486 BEHv6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	487 BEHv7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	488 BEHv8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	489 BELv1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	490 BELv2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	491 BELv3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	492 BELv4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	493 BELv5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	494 BELv6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	495 BELv7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	496 BELv8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	497 BEHe1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	498 BEHe2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	499 BEHe3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	500 BEHe4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	501 BEHe5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	502 BEHe6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	503 BEHe7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	504 BEHe8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	505 BELe1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	506 BELe2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	507 BELe3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	508 BELe4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	509 BELe5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	510 BELe6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	511 BELe7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	512 BELe8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	513 BEHp1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	514 BEHp2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	515 BEHp3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	516 BEHp4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	517 BEHp5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	518 BEHp6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	519 BEHp7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	520 BEHp8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	521 BELp1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	522 BELp2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	523 BELp3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	524 BELp4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	525 BELp5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	526 BELp6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	527 BELp7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	528 BELp8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	529 GGI1 topological charge index of order 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	530 GGI2 topological charge index of order 2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	531 GGI3 topological charge index of order 3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	532 GGI4 topological charge index of order 4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	533 GGI5 topological charge index of order 5
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	534 GGI6 topological charge index of order 6
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	535 GGI7 topological charge index of order 7
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	536 GGI8 topological charge index of order 8
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	537 GGI9 topological charge index of order 9
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	538 GGI10 topological charge index of order 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	539 JGI1 mean topological charge index of order1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	540 JGI2 mean topological charge index of order2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	541 JGI3 mean topological charge index of order3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	542 JGI4 mean topological charge index of order4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	543 JGI5 mean topological charge index of order5
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	544 JGI6 mean topological charge index of order6
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	545 JGI7 mean topological charge index of order7
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	546 JGI8 mean topological charge index of order8
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	547 JGI9 mean topological charge index of order9
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	548 JGI10 mean topological charge index of order10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	549 JGT global topological charge index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	550 LP1 Lovasz-Pelikan index (leading eigenvalue)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	551 Eig1Z Leading eigenvalue from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	552 Eig1m Leading eigenvalue from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	553 Eig1v Leading eigenvalue from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	554 Eig1e Leading eigenvalue from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	555 Eig1p Leading eigenvalue from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	556 SEigZ Eigenvalue sum from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	557 SEigm Eigenvalue sum from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	558 SEigv Eigenvalue sum from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	559 SEige Eigenvalue sum from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	560 SEigp Eigenvalue sum from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	561 AEigZ Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	562 AEigm Absolute eigenvalue sum from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	563 AEigv Absolute eigenvalue sum from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	564 AEige Absolute eigenvalue sum from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	565 AEigp Absolute eigenvalue sum from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	566 VEA1 eigenvector coefficient sum from adjacency matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	567 VEA2 average eigenvector coefficient sum from adjacency matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	568 VRA1 Randic-type eigenvector-based index from adjacency matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	569 VRA2 average Randic-type eigenvector-based index from adjacency matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	570 VED1 eigenvector coefficient sum from distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	571 VED2 average eigenvector coefficient sum from distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	572 VRD1 Randic-type eigenvector-based index from distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	573 VRD2 average Randic-type eigenvector-based index from distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	574 VEZ1 eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	575 VEZ2 average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	576 VRZ1 Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	577 VRZ2 average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	578 VEm1 eigenvector coefficient sum from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	579 VEm2 average eigenvector coefficient sum from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	580 VRm1 Randic-type eigenvector-based index from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	581 VRm2 average Randic-type eigenvector-based index from mass weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	582 VEv1 eigenvector coefficient sum from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	583 VEv2 average eigenvector coefficient sum from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	584 VRv1 Randic-type eigenvector-based index from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	585 VRv2 average Randic-type eigenvector-based index from van der Waals weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	586 VEe1 eigenvector coefficient sum from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	587 VEe2 average eigenvector coefficient sum from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	588 VRe1 Randic-type eigenvector-based index from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	589 VRe2 average Randic-type eigenvector-based index from electronegativity weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	590 VEp1 eigenvector coefficient sum from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	591 VEp2 average eigenvector coefficient sum from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	592 VRp1 Randic-type eigenvector-based index from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	593 VRp2 average Randic-type eigenvector-based index from polarizability weighted distance matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	594 DP01 molecular profile no. 01
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	595 DP02 molecular profile no. 02
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	596 DP03 molecular profile no. 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	597 DP04 molecular profile no. 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	598 DP05 molecular profile no. 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	599 DP06 molecular profile no. 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	600 DP07 molecular profile no. 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	601 DP08 molecular profile no. 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	602 DP09 molecular profile no. 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	603 DP10 molecular profile no. 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	604 DP11 molecular profile no. 11
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	605 DP12 molecular profile no. 12
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	606 DP13 molecular profile no. 13
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	607 DP14 molecular profile no. 14
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	608 DP15 molecular profile no. 15
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	609 DP16 molecular profile no. 16
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	610 DP17 molecular profile no. 17
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	611 DP18 molecular profile no. 18
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	612 DP19 molecular profile no. 19
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	613 DP20 molecular profile no. 20
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	614 SP01 shape profile no. 01
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	615 SP02 shape profile no. 02
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	616 SP03 shape profile no. 03
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	617 SP04 shape profile no. 04
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	618 SP05 shape profile no. 05
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	619 SP06 shape profile no. 06
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	620 SP07 shape profile no. 07
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	621 SP08 shape profile no. 08
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	622 SP09 shape profile no. 09
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	623 SP10 shape profile no. 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	624 SP11 shape profile no. 11
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	625 SP12 shape profile no. 12
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	626 SP13 shape profile no. 13
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	627 SP14 shape profile no. 14
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	628 SP15 shape profile no. 15
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	629 SP16 shape profile no. 16
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	630 SP17 shape profile no. 17
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	631 SP18 shape profile no. 18
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	632 SP19 shape profile no. 19
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	633 SP20 shape profile no. 20
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	634 SHP2 average shape profile index of order 2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	635 W3D 3D-Wiener index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	636 J3D 3D-Balaban index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	637 H3D 3D-Harary index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	638 AGDD average geometric distance degree
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	639 DDI D/D index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	640 ADDD average distance/distance degree
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	641 G1 gravitational index G1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	642 G2 gravitational index G2 (bond-restricted)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	643 RGyr radius of gyration (mass weighted)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	644 SPAN span R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	645 SPAM average span R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	646 MEcc molecular eccentricity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	647 SPH spherosity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	648 ASP asphericity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	649 FDI folding degree index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	650 PJI3 3D Petijean shape index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	651 L/Bw length-to-breadth ratio by WHIM
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	652 SEig absolute eigenvalue sum on geometry matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	653 HOMA Harmonic Oscillator Model of Aromaticity index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	654 RCI Jug RC index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	655 AROM aromaticity (trial)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	656 HOMT HOMA total (trial)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	657 DISPm d COMMA2 value / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	658 QXXm Qxx COMMA2 value / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	659 QYYm Qyy COMMA2 value / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	660 QZZm Qzz COMMA2 value / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	661 DISPv d COMMA2 value / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	662 QXXv Qxx COMMA2 value / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	663 QYYv Qyy COMMA2 value / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	664 QZZv Qzz COMMA2 value / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	665 DISPe d COMMA2 value / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	666 QXXe Qxx COMMA2 value / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	667 QYYe Qyy COMMA2 value / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	668 QZZe Qzz COMMA2 value / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	669 DISPp d COMMA2 value / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	670 QXXp Qxx COMMA2 value / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	671 QYYp Qyy COMMA2 value / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	672 QZZp Qzz COMMA2 value / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	673 G(N..N) sum of geometrical distances between N..N
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	674 G(N..O) sum of geometrical distances between N..O
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	675 G(N..S) sum of geometrical distances between N..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	676 G(N..P) sum of geometrical distances between N..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	677 G(N..F) sum of geometrical distances between N..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	678 G(N..Cl) sum of geometrical distances between N..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	679 G(N..Br) sum of geometrical distances between N..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	680 G(N..I) sum of geometrical distances between N..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	681 G(O..O) sum of geometrical distances between O..O
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	682 G(O..S) sum of geometrical distances between O..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	683 G(O..P) sum of geometrical distances between O..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	684 G(O..F) sum of geometrical distances between O..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	685 G(O..Cl) sum of geometrical distances between O..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	686 G(O..Br) sum of geometrical distances between O..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	687 G(O..I) sum of geometrical distances between O..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	688 G(S..S) sum of geometrical distances between S..S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	689 G(S..P) sum of geometrical distances between S..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	690 G(S..F) sum of geometrical distances between S..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	691 G(S..Cl) sum of geometrical distances between S..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	692 G(S..Br) sum of geometrical distances between S..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	693 G(S..I) sum of geometrical distances between S..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	694 G(P..P) sum of geometrical distances between P..P
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	695 G(P..F) sum of geometrical distances between P..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	696 G(P..Cl) sum of geometrical distances between P..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	697 G(P..Br) sum of geometrical distances between P..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	698 G(P..I) sum of geometrical distances between P..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	699 G(F..F) sum of geometrical distances between F..F
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	700 G(F..Cl) sum of geometrical distances between F..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	701 G(F..Br) sum of geometrical distances between F..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	702 G(F..I) sum of geometrical distances between F..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	703 G(Cl..Cl) sum of geometrical distances between Cl..Cl
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	704 G(Cl..Br) sum of geometrical distances between Cl..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	705 G(Cl..I) sum of geometrical distances between Cl..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	706 G(Br..Br) sum of geometrical distances between Br..Br
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	707 G(Br..I) sum of geometrical distances between Br..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	708 G(I..I) sum of geometrical distances between I..I
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	709 RDF010u Radial Distribution Function - 1.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	710 RDF015u Radial Distribution Function - 1.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	711 RDF020u Radial Distribution Function - 2.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	712 RDF025u Radial Distribution Function - 2.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	713 RDF030u Radial Distribution Function - 3.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	714 RDF035u Radial Distribution Function - 3.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	715 RDF040u Radial Distribution Function - 4.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	716 RDF045u Radial Distribution Function - 4.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	717 RDF050u Radial Distribution Function - 5.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	718 RDF055u Radial Distribution Function - 5.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	719 RDF060u Radial Distribution Function - 6.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	720 RDF065u Radial Distribution Function - 6.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	721 RDF070u Radial Distribution Function - 7.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	722 RDF075u Radial Distribution Function - 7.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	723 RDF080u Radial Distribution Function - 8.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	724 RDF085u Radial Distribution Function - 8.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	725 RDF090u Radial Distribution Function - 9.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	726 RDF095u Radial Distribution Function - 9.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	727 RDF100u Radial Distribution Function - 10.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	728 RDF105u Radial Distribution Function - 10.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	729 RDF110u Radial Distribution Function - 11.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	730 RDF115u Radial Distribution Function - 11.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	731 RDF120u Radial Distribution Function - 12.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	732 RDF125u Radial Distribution Function - 12.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	733 RDF130u Radial Distribution Function - 13.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	734 RDF135u Radial Distribution Function - 13.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	735 RDF140u Radial Distribution Function - 14.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	736 RDF145u Radial Distribution Function - 14.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	737 RDF150u Radial Distribution Function - 15.0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	738 RDF155u Radial Distribution Function - 15.5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	739 RDF010m Radial Distribution Function - 1.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	740 RDF015m Radial Distribution Function - 1.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	741 RDF020m Radial Distribution Function - 2.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	742 RDF025m Radial Distribution Function - 2.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	743 RDF030m Radial Distribution Function - 3.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	744 RDF035m Radial Distribution Function - 3.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	745 RDF040m Radial Distribution Function - 4.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	746 RDF045m Radial Distribution Function - 4.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	747 RDF050m Radial Distribution Function - 5.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	748 RDF055m Radial Distribution Function - 5.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	749 RDF060m Radial Distribution Function - 6.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	750 RDF065m Radial Distribution Function - 6.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	751 RDF070m Radial Distribution Function - 7.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	752 RDF075m Radial Distribution Function - 7.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	753 RDF080m Radial Distribution Function - 8.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	754 RDF085m Radial Distribution Function - 8.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	755 RDF090m Radial Distribution Function - 9.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	756 RDF095m Radial Distribution Function - 9.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	757 RDF100m Radial Distribution Function - 10.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	758 RDF105m Radial Distribution Function - 10.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	759 RDF110m Radial Distribution Function - 11.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	760 RDF115m Radial Distribution Function - 11.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	761 RDF120m Radial Distribution Function - 12.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	762 RDF125m Radial Distribution Function - 12.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	763 RDF130m Radial Distribution Function - 13.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	764 RDF135m Radial Distribution Function - 13.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	765 RDF140m Radial Distribution Function - 14.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	766 RDF145m Radial Distribution Function - 14.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	767 RDF150m Radial Distribution Function - 15.0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	768 RDF155m Radial Distribution Function - 15.5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	769 RDF010v Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	770 RDF015v Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	771 RDF020v Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	772 RDF025v Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	773 RDF030v Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	774 RDF035v Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	775 RDF040v Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	776 RDF045v Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	777 RDF050v Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	778 RDF055v Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	779 RDF060v Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	780 RDF065v Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	781 RDF070v Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	782 RDF075v Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	783 RDF080v Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	784 RDF085v Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	785 RDF090v Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	786 RDF095v Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	787 RDF100v Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	788 RDF105v Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	789 RDF110v Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	790 RDF115v Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	791 RDF120v Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	792 RDF125v Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	793 RDF130v Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	794 RDF135v Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	795 RDF140v Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	796 RDF145v Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	797 RDF150v Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	798 RDF155v Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	799 RDF010e Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	800 RDF015e Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	801 RDF020e Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	802 RDF025e Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	803 RDF030e Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	804 RDF035e Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	805 RDF040e Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	806 RDF045e Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	807 RDF050e Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	808 RDF055e Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	809 RDF060e Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	810 RDF065e Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	811 RDF070e Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	812 RDF075e Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	813 RDF080e Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	814 RDF085e Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	815 RDF090e Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	816 RDF095e Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	817 RDF100e Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	818 RDF105e Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	819 RDF110e Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	820 RDF115e Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	821 RDF120e Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	822 RDF125e Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	823 RDF130e Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	824 RDF135e Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	825 RDF140e Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	826 RDF145e Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	827 RDF150e Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	828 RDF155e Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	829 RDF010p Radial Distribution Function - 1.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	830 RDF015p Radial Distribution Function - 1.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	831 RDF020p Radial Distribution Function - 2.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	832 RDF025p Radial Distribution Function - 2.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	833 RDF030p Radial Distribution Function - 3.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	834 RDF035p Radial Distribution Function - 3.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	835 RDF040p Radial Distribution Function - 4.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	836 RDF045p Radial Distribution Function - 4.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	837 RDF050p Radial Distribution Function - 5.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	838 RDF055p Radial Distribution Function - 5.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	839 RDF060p Radial Distribution Function - 6.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	840 RDF065p Radial Distribution Function - 6.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	841 RDF070p Radial Distribution Function - 7.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	842 RDF075p Radial Distribution Function - 7.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	843 RDF080p Radial Distribution Function - 8.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	844 RDF085p Radial Distribution Function - 8.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	845 RDF090p Radial Distribution Function - 9.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	846 RDF095p Radial Distribution Function - 9.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	847 RDF100p Radial Distribution Function - 10.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	848 RDF105p Radial Distribution Function - 10.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	849 RDF110p Radial Distribution Function - 11.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	850 RDF115p Radial Distribution Function - 11.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	851 RDF120p Radial Distribution Function - 12.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	852 RDF125p Radial Distribution Function - 12.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	853 RDF130p Radial Distribution Function - 13.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	854 RDF135p Radial Distribution Function - 13.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	855 RDF140p Radial Distribution Function - 14.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	856 RDF145p Radial Distribution Function - 14.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	857 RDF150p Radial Distribution Function - 15.0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	858 RDF155p Radial Distribution Function - 15.5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	859 Mor01u 3D-MoRSE - signal 01 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	860 Mor02u 3D-MoRSE - signal 02 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	861 Mor03u 3D-MoRSE - signal 03 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	862 Mor04u 3D-MoRSE - signal 04 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	863 Mor05u 3D-MoRSE - signal 05 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	864 Mor06u 3D-MoRSE - signal 06 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	865 Mor07u 3D-MoRSE - signal 07 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	866 Mor08u 3D-MoRSE - signal 08 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	867 Mor09u 3D-MoRSE - signal 09 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	868 Mor10u 3D-MoRSE - signal 10 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	869 Mor11u 3D-MoRSE - signal 11 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	870 Mor12u 3D-MoRSE - signal 12 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	871 Mor13u 3D-MoRSE - signal 13 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	872 Mor14u 3D-MoRSE - signal 14 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	873 Mor15u 3D-MoRSE - signal 15 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	874 Mor16u 3D-MoRSE - signal 16 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	875 Mor17u 3D-MoRSE - signal 17 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	876 Mor18u 3D-MoRSE - signal 18 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	877 Mor19u 3D-MoRSE - signal 19 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	878 Mor20u 3D-MoRSE - signal 20 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	879 Mor21u 3D-MoRSE - signal 21 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	880 Mor22u 3D-MoRSE - signal 22 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	881 Mor23u 3D-MoRSE - signal 23 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	882 Mor24u 3D-MoRSE - signal 24 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	883 Mor25u 3D-MoRSE - signal 25 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	884 Mor26u 3D-MoRSE - signal 26 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	885 Mor27u 3D-MoRSE - signal 27 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	886 Mor28u 3D-MoRSE - signal 28 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	887 Mor29u 3D-MoRSE - signal 29 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	888 Mor30u 3D-MoRSE - signal 30 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	889 Mor31u 3D-MoRSE - signal 31 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	890 Mor32u 3D-MoRSE - signal 32 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	891 Mor01m 3D-MoRSE - signal 01 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	892 Mor02m 3D-MoRSE - signal 02 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	893 Mor03m 3D-MoRSE - signal 03 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	894 Mor04m 3D-MoRSE - signal 04 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	895 Mor05m 3D-MoRSE - signal 05 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	896 Mor06m 3D-MoRSE - signal 06 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	897 Mor07m 3D-MoRSE - signal 07 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	898 Mor08m 3D-MoRSE - signal 08 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	899 Mor09m 3D-MoRSE - signal 09 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	900 Mor10m 3D-MoRSE - signal 10 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	901 Mor11m 3D-MoRSE - signal 11 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	902 Mor12m 3D-MoRSE - signal 12 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	903 Mor13m 3D-MoRSE - signal 13 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	904 Mor14m 3D-MoRSE - signal 14 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	905 Mor15m 3D-MoRSE - signal 15 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	906 Mor16m 3D-MoRSE - signal 16 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	907 Mor17m 3D-MoRSE - signal 17 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	908 Mor18m 3D-MoRSE - signal 18 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	909 Mor19m 3D-MoRSE - signal 19 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	910 Mor20m 3D-MoRSE - signal 20 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	911 Mor21m 3D-MoRSE - signal 21 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	912 Mor22m 3D-MoRSE - signal 22 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	913 Mor23m 3D-MoRSE - signal 23 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	914 Mor24m 3D-MoRSE - signal 24 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	915 Mor25m 3D-MoRSE - signal 25 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	916 Mor26m 3D-MoRSE - signal 26 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	917 Mor27m 3D-MoRSE - signal 27 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	918 Mor28m 3D-MoRSE - signal 28 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	919 Mor29m 3D-MoRSE - signal 29 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	920 Mor30m 3D-MoRSE - signal 30 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	921 Mor31m 3D-MoRSE - signal 31 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	922 Mor32m 3D-MoRSE - signal 32 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	923 Mor01v 3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	924 Mor02v 3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	925 Mor03v 3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	926 Mor04v 3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	927 Mor05v 3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	928 Mor06v 3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	929 Mor07v 3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	930 Mor08v 3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	931 Mor09v 3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	932 Mor10v 3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	933 Mor11v 3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	934 Mor12v 3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	935 Mor13v 3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	936 Mor14v 3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	937 Mor15v 3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	938 Mor16v 3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	939 Mor17v 3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	940 Mor18v 3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	941 Mor19v 3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	942 Mor20v 3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	943 Mor21v 3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	944 Mor22v 3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	945 Mor23v 3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	946 Mor24v 3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	947 Mor25v 3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	948 Mor26v 3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	949 Mor27v 3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	950 Mor28v 3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	951 Mor29v 3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	952 Mor30v 3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	953 Mor31v 3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	954 Mor32v 3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	955 Mor01e 3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	956 Mor02e 3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	957 Mor03e 3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	958 Mor04e 3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	959 Mor05e 3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	960 Mor06e 3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	961 Mor07e 3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	962 Mor08e 3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	963 Mor09e 3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	964 Mor10e 3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	965 Mor11e 3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	966 Mor12e 3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	967 Mor13e 3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	968 Mor14e 3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	969 Mor15e 3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	970 Mor16e 3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	971 Mor17e 3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	972 Mor18e 3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	973 Mor19e 3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	974 Mor20e 3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	975 Mor21e 3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	976 Mor22e 3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	977 Mor23e 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	978 Mor24e 3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	979 Mor25e 3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	980 Mor26e 3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	981 Mor27e 3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	982 Mor28e 3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	983 Mor29e 3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	984 Mor30e 3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	985 Mor31e 3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	986 Mor32e 3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	987 Mor01p 3D-MoRSE - signal 01 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	988 Mor02p 3D-MoRSE - signal 02 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	989 Mor03p 3D-MoRSE - signal 03 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	990 Mor04p 3D-MoRSE - signal 04 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	991 Mor05p 3D-MoRSE - signal 05 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	992 Mor06p 3D-MoRSE - signal 06 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	993 Mor07p 3D-MoRSE - signal 07 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	994 Mor08p 3D-MoRSE - signal 08 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	995 Mor09p 3D-MoRSE - signal 09 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	996 Mor10p 3D-MoRSE - signal 10 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	997 Mor11p 3D-MoRSE - signal 11 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	998 Mor12p 3D-MoRSE - signal 12 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	999 Mor13p 3D-MoRSE - signal 13 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1000 Mor14p 3D-MoRSE - signal 14 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1001 Mor15p 3D-MoRSE - signal 15 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1002 Mor16p 3D-MoRSE - signal 16 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1003 Mor17p 3D-MoRSE - signal 17 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1004 Mor18p 3D-MoRSE - signal 18 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1005 Mor19p 3D-MoRSE - signal 19 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1006 Mor20p 3D-MoRSE - signal 20 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1007 Mor21p 3D-MoRSE - signal 21 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1008 Mor22p 3D-MoRSE - signal 22 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1009 Mor23p 3D-MoRSE - signal 23 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1010 Mor24p 3D-MoRSE - signal 24 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1011 Mor25p 3D-MoRSE - signal 25 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1012 Mor26p 3D-MoRSE - signal 26 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1013 Mor27p 3D-MoRSE - signal 27 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1014 Mor28p 3D-MoRSE - signal 28 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1015 Mor29p 3D-MoRSE - signal 29 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1016 Mor30p 3D-MoRSE - signal 30 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1017 Mor31p 3D-MoRSE - signal 31 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1018 Mor32p 3D-MoRSE - signal 32 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1019 L1u 1st component size directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1020 L2u 2nd component size directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1021 L3u 3rd component size directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1022 P1u 1st component shape directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1023 P2u 2nd component shape directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1024 G1u 1st component symmetry directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1025 G2u 2st component symmetry directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1026 G3u 3st component symmetry directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1027 E1u 1st component accessibility directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1028 E2u 2nd component accessibility directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1029 E3u 3rd component accessibility directional WHIM index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1030 L1m 1st component size directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1031 L2m 2nd component size directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1032 L3m 3rd component size directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1033 P1m 1st component shape directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1034 P2m 2nd component shape directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1035 G1m 1st component symmetry directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1036 G2m 2st component symmetry directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1037 G3m 3st component symmetry directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1038 E1m 1st component accessibility directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1039 E2m 2nd component accessibility directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1040 E3m 3rd component accessibility directional WHIM index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1041 L1v 1st component size directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1042 L2v 2nd component size directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1043 L3v 3rd component size directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1044 P1v 1st component shape directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1045 P2v 2nd component shape directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1046 G1v 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1047 G2v 2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1048 G3v 3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1049 E1v 1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1050 E2v 2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1051 E3v 3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1052 L1e 1st component size directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1053 L2e 2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1054 L3e 3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1055 P1e 1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1056 P2e 2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1057 G1e 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1058 G2e 2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1059 G3e 3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1060 E1e 1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1061 E2e 2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1062 E3e 3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1063 L1p 1st component size directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1064 L2p 2nd component size directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1065 L3p 3rd component size directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1066 P1p 1st component shape directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1067 P2p 2nd component shape directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1068 G1p 1st component symmetry directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1069 G2p 2st component symmetry directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1070 G3p 3st component symmetry directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1071 E1p 1st component accessibility directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1072 E2p 2nd component accessibility directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1073 E3p 3rd component accessibility directional WHIM index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1074 L1s 1st component size directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1075 L2s 2nd component size directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1076 L3s 3rd component size directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1077 P1s 1st component shape directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1078 P2s 2nd component shape directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1079 G1s 1st component symmetry directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1080 G2s 2st component symmetry directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1081 G3s 3st component symmetry directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1082 E1s 1st component accessibility directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1083 E2s 2nd component accessibility directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1084 E3s 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1085 Tu T total size index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1086 Tm T total size index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1087 Tv T total size index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1088 Te T total size index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1089 Tp T total size index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1090 Ts T total size index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1091 Au A total size index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1092 Am A total size index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1093 Av A total size index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1094 Ae A total size index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1095 Ap A total size index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1096 As A total size index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1097 Gu G total symmetry index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1098 Gm G total symmetry index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1099 Gs G total symmetry index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1100 Ku K global shape index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1101 Km K global shape index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1102 Kv K global shape index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1103 Ke K global shape index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1104 Kp K global shape index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1105 Ks K global shape index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1106 Du D total accessibility index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1107 Dm D total accessibility index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1108 Dv D total accessibility index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1109 De D total accessibility index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1110 Dp D total accessibility index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1111 Ds D total accessibility index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1112 Vu V total size index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1113 Vm V total size index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1114 Vv V total size index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1115 Ve V total size index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1116 Vp V total size index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1117 Vs V total size index / weighted by atomic electrotopological states
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1118 ITH total information content on the leverage equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1119 ISH standardized information content on the leverage equality
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1120 HIC mean information content on the leverage magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1121 HGM geometric mean on the leverage magnitude
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1122 H0u H autocorrelation of lag 0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1123 H1u H autocorrelation of lag 1 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1124 H2u H autocorrelation of lag 2 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1125 H3u H autocorrelation of lag 3 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1126 H4u H autocorrelation of lag 4 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1127 H5u H autocorrelation of lag 5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1128 H6u H autocorrelation of lag 6 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1129 H7u H autocorrelation of lag 7 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1130 H8u H autocorrelation of lag 8 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1131 HTu H total index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1132 HATS0u leverage-weighted autocorrelation of lag 0 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1133 HATS1u leverage-weighted autocorrelation of lag 1 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1134 HATS2u leverage-weighted autocorrelation of lag 2 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1135 HATS3u leverage-weighted autocorrelation of lag 3 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1136 HATS4u leverage-weighted autocorrelation of lag 4 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1137 HATS5u leverage-weighted autocorrelation of lag 5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1138 HATS6u leverage-weighted autocorrelation of lag 6 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1139 HATS7u leverage-weighted autocorrelation of lag 7 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1140 HATS8u leverage-weighted autocorrelation of lag 8 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1141 HATSu leverage-weighted total index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1142 H0m H autocorrelation of lag 0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1143 H1m H autocorrelation of lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1144 H2m H autocorrelation of lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1145 H3m H autocorrelation of lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1146 H4m H autocorrelation of lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1147 H5m H autocorrelation of lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1148 H6m H autocorrelation of lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1149 H7m H autocorrelation of lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1150 H8m H autocorrelation of lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1151 HTm H total index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1152 HATS0m leverage-weighted autocorrelation of lag 0 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1153 HATS1m leverage-weighted autocorrelation of lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1154 HATS2m leverage-weighted autocorrelation of lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1155 HATS3m leverage-weighted autocorrelation of lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1156 HATS4m leverage-weighted autocorrelation of lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1157 HATS5m leverage-weighted autocorrelation of lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1158 HATS6m leverage-weighted autocorrelation of lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1159 HATS7m leverage-weighted autocorrelation of lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1160 HATS8m leverage-weighted autocorrelation of lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1161 HATSm leverage-weighted total index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1162 H0v H autocorrelation of lag 0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1163 H1v H autocorrelation of lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1164 H2v H autocorrelation of lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1165 H3v H autocorrelation of lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1166 H4v H autocorrelation of lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1167 H5v H autocorrelation of lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1168 H6v H autocorrelation of lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1169 H7v H autocorrelation of lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1170 H8v H autocorrelation of lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1171 HTv H total index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1172 HATS0v leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1173 HATS1v leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1174 HATS2v leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1175 HATS3v leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1176 HATS4v leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1177 HATS5v leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1178 HATS6v leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1179 HATS7v leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1180 HATS8v leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1181 HATSv leverage-weighted total index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1182 H0e H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1183 H1e H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1184 H2e H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1185 H3e H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1186 H4e H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1187 H5e H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1188 H6e H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1189 H7e H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1190 H8e H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1191 HTe H total index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1192 HATS0e leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1193 HATS1e leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1194 HATS2e leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1195 HATS3e leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1196 HATS4e leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1197 HATS5e leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1198 HATS6e leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1199 HATS7e leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1200 HATS8e leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1201 HATSe leverage-weighted total index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1202 H0p H autocorrelation of lag 0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1203 H1p H autocorrelation of lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1204 H2p H autocorrelation of lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1205 H3p H autocorrelation of lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1206 H4p H autocorrelation of lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1207 H5p H autocorrelation of lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1208 H6p H autocorrelation of lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1209 H7p H autocorrelation of lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1210 H8p H autocorrelation of lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1211 HTp H total index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1212 HATS0p leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1213 HATS1p leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1214 HATS2p leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1215 HATS3p leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1216 HATS4p leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1217 HATS5p leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1218 HATS6p leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1219 HATS7p leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1220 HATS8p leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1221 HATSp leverage-weighted total index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1222 RCON Randic-type R matrix connectivity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1223 RARS R matrix average row sum
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1224 REIG first eigenvalue of the R matrix
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1225 R1u R autocorrelation of lag 1 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1226 R2u R autocorrelation of lag 2 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1227 R3u R autocorrelation of lag 3 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1228 R4u R autocorrelation of lag 4 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1229 R5u R autocorrelation of lag 5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1230 R6u R autocorrelation of lag 6 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1231 R7u R autocorrelation of lag 7 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1232 R8u R autocorrelation of lag 8 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1233 RTu R total index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1234 R1u+ R maximal autocorrelation of lag 1 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1235 R2u+ R maximal autocorrelation of lag 2 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1236 R3u+ R maximal autocorrelation of lag 3 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1237 R4u+ R maximal autocorrelation of lag 4 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1238 R5u+ R maximal autocorrelation of lag 5 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1239 R6u+ R maximal autocorrelation of lag 6 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1240 R7u+ R maximal autocorrelation of lag 7 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1241 R8u+ R maximal autocorrelation of lag 8 / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1242 RTu+ R maximal index / unweighted
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1243 R1m R autocorrelation of lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1244 R2m R autocorrelation of lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1245 R3m R autocorrelation of lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1246 R4m R autocorrelation of lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1247 R5m R autocorrelation of lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1248 R6m R autocorrelation of lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1249 R7m R autocorrelation of lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1250 R8m R autocorrelation of lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1251 RTm R total index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1252 R1m+ R maximal autocorrelation of lag 1 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1253 R2m+ R maximal autocorrelation of lag 2 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1254 R3m+ R maximal autocorrelation of lag 3 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1255 R4m+ R maximal autocorrelation of lag 4 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1256 R5m+ R maximal autocorrelation of lag 5 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1257 R6m+ R maximal autocorrelation of lag 6 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1258 R7m+ R maximal autocorrelation of lag 7 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1259 R8m+ R maximal autocorrelation of lag 8 / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1260 RTm+ R maximal index / weighted by atomic masses
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1261 R1v R autocorrelation of lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1262 R2v R autocorrelation of lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1263 R3v R autocorrelation of lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1264 R4v R autocorrelation of lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1265 R5v R autocorrelation of lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1266 R6v R autocorrelation of lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1267 R7v R autocorrelation of lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1268 R8v R autocorrelation of lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1269 RTv R total index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1270 R1v+ R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1271 R2v+ R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1272 R3v+ R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1273 R4v+ R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1274 R5v+ R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1275 R6v+ R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1276 R7v+ R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1277 R8v+ R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1278 RTv+ R maximal index / weighted by atomic van der Waals volumes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1279 R1e R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1280 R2e R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1281 R3e R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1282 R4e R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1283 R5e R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1284 R6e R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1285 R7e R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1286 R8e R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1287 RTe R total index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1288 R1e+ R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1289 R2e+ R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1290 R3e+ R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1291 R4e+ R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1292 R5e+ R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1293 R6e+ R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1294 R7e+ R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1295 R8e+ R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1296 RTe+ R maximal index / weighted by atomic Sanderson electronegativities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1297 R1p R autocorrelation of lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1298 R2p R autocorrelation of lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1299 R3p R autocorrelation of lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1300 R4p R autocorrelation of lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1301 R5p R autocorrelation of lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1302 R6p R autocorrelation of lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1303 R7p R autocorrelation of lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1304 R8p R autocorrelation of lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1305 RTp R total index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1306 R1p+ R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1307 R2p+ R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1308 R3p+ R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1309 R4p+ R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1310 R5p+ R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1311 R6p+ R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1312 R7p+ R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1313 R8p+ R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1314 RTp+ R maximal index / weighted by atomic polarizabilities
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1315 nCp number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1316 nCs number of total secondary C(sp3) Y = H or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1317 nCt number of total tertiary C(sp3) Y = H or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1318 nCq number of total quaternary C(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1319 nCrs number of ring secondary C(sp3) Y = H or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1320 nCrt number of ring tertiary C(sp3) Y = H or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1321 nCrq number of ring quaternary C(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1322 nCar number of aromatic C(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1323 nCbH number of unsubstituted benzene C(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1324 nCb– number of substituted benzene C(sp2) Y = carbon or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1325 nCconj number of non-aromatic conjugated C(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1326 nR=Cp number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1327 nR=Cs number of aliphatic secondary C(sp2) Y = H or any heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1328 nR=Ct number of aliphatic tertiary C(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1329 n=C= number of allenes groups
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1330 nR#CH/X number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1331 nR#C– number of non-terminal C(sp) Y = C or any non-terminal heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1332 nROCN number of cyanates (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1333 nArOCN number of cyanates (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1334 nRNCO number of isocyanates (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1335 nArNCO number of isocyanates (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1336 nRSCN number of thiocyanates (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1337 nArSCN number of thiocyanates (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1338 nRNCS number of isothiocyanates (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1339 nArNCS number of isothiocyanates (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1340 nRCOOH number of carboxylic acids (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1341 nArCOOH number of carboxylic acids (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1342 nRCOOR number of esters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1343 nArCOOR number of esters (aromatic) Y = Al or Ar
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1344 nRCONH2 number of primary amides (aliphatic) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1345 nArCONH2 number of primary amides (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1346 nRCONHR number of secondary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1347 nArCONHR number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1348 nRCONR2 number of tertiary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1349 nArCONR2 number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1350 nROCON number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1351 nArOCON number of (thio-) carbamates (aromatic) Y1 = O or S Y2 = H or aliphatic or aromatic group linked through any atom Ar = aromatic group linked through any atom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1352 nRCOX number of acyl halogenides (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1353 nArCOX number of acyl halogenides (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1354 nRCSOH number of thioacids (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1355 nArCSOH number of thioacids (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1356 nRCSSH number of dithioacids (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1357 nArCSSH number of dithioacids (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1358 nRCOSR number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1359 nArCOSR number of thioesters (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1360 nRCSSR number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1361 nArCSSR number of dithioesters (aromatic) Y = Ar or Al (not H)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1362 nRCHO number of aldehydes (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1363 nArCHO number of aldehydes (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1364 nRCO number of ketones (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1365 nArCO number of ketones (aromatic) Y = Al or Ar
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1366 nCONN number of urea (-thio) derivatives Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1367 nC=O(OR)2 number of carbonate (-thio) derivatives Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1368 nN=C-N< number of amidine derivatives Y = C or H
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1369 nC(=N)N2 number of guanidine derivatives
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1370 nRC=N number of imines (aliphatic) Y = H,C or N (two-connected) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1371 nArC=N number of imines (aromatic) Y = H,C or N (two-connected)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1372 nRCNO number of oximes (aliphatic) Y = H, Ar or Al
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1373 nArCNO number of oximes (aromatic) Y = H, Ar or Al
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1374 nRNH2 number of primary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1375 nArNH2 number of primary amines (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1376 nRNHR number of secondary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1377 nArNHR number of secondary amines (aromatic) Y = Ar or Al (not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1378 nRNR2 number of tertiary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1379 nArNR2 number of tertiary amines (aromatic) Y = Ar or Al (not C = O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1380 nN-N number of N hydrazines Y = C or H
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1381 nN=N number of N azo-derivatives Y = C or H
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1382 nRCN number of nitriles (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1383 nArCN number of nitriles (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1384 nN+ number of positive charged N
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1385 nNq number of quaternary N
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1386 nRNHO number of hydroxylamines (aliphatic) Y = H, Al or Ar
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1387 nArNHO number of hydroxylamines (aromatic) Y = H, Al or Ar
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1388 nRNNOx number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1389 nArNNOx number of N-nitroso groups (aromatic) Y = H, Al or Ar
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1390 nRNO number of nitroso groups (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1391 nArNO number of nitroso groups (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1392 nRNO2 number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1393 nArNO2 number of nitro groups (aromatic) Al = aromatic group linked through carbon
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1394 nN(CO)2 number of imides (thio-) Y = H or C Y1 = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1395 nC=N-N< number of hydrazones Y = C or H
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1396 nROH number of hydroxyl groups Al = aliphatic group linked through any atom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1397 nArOH number of aromatic hydroxyls Ar = aromatic group linked through any atom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1398 nOHp number of primary alcohols
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1399 nOHs number of secondary alcohols
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1400 nOHt number of tertiary alcohols
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1401 nROR number of ethers (aliphatic) Al = aliphatic group linked through C (not C = O, not C # N)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1402 nArOR number of ethers (aromatic) Y = Ar or Al (not C = O, not C # N)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1403 nROX number of hypohalogenides (aliphatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1404 nArOX number of hypohalogenides (aromatic)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1405 nO(C=O)2 number of anhydrides (thio-) Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1406 nH2O number of water molecules
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1407 nSH number of thiols
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1408 nC=S number of thioketones
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1409 nRSR number of sulfides
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1410 nRSSR number of disulfides
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1411 nSO number of sulfoxides
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1412 nS(=O)2 number of sulfones
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1413 nSOH number of sulfenic (thio-) acids Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1414 nSOOH number of sulfinic (thio-/dithio-)acids Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1415 nSO2OH number of sulfonic (thio-/dithio-) acids Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1416 nSO3OH number of sulfuric (thio-/dithio-) acids Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1417 nSO2 number of sulfites (thio-/ dithio-) Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1418 nSO3 number of sulfonates (thio- / dithio-) Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1419 nSO4 number of sulfates (thio- / dithio-) Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1420 nSO2N number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1421 nPO3 number of phosphites / thiophosphites Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1422 nPO4 number of phosphates / thiophosphates Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1423 nPR3 number of phosphanes Y = H, C, halogens
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1424 nP(=O)O2R number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1425 nP(=O)R3/nPR5 number of phosphoranes / thiophosphoranes Y = O or S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1426 nCH2RX number of CH2RX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1427 nCHR2X number of CHR2X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1428 nCR3X number of CR3X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1429 nR=CHX number of R=CHX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1430 nR=CRX number of R=CRX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1431 nR#CX number of R#CX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1432 nCHRX2 number of CHRX2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1433 nCR2X2 number of CR2X2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1434 nR=CX2 number of R=CX2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1435 nCRX3 number of CRX3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1436 nArX number of X on aromatic ring
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1437 nCXr number of X on ring C(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1438 nCXr= number of X on ring C(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1439 nCconjX number of X on exo-conjugated C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1440 nAziridines number of Aziridines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1441 nOxiranes number of Oxiranes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1442 nThiranes number of Thiranes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1443 nAzetidines number of Azetidines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1444 nOxetanes number of Oxetanes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1445 nThioethanes number of Thioethanes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1446 nBeta-Lactams number of Beta-Lactams
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1447 nPyrrolidines number of Pyrrolidines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1448 nOxolanes number of Oxolanes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1449 nth-Thiophenes number of tetrahydro-Thiophenes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1450 nPyrroles number of Pyrroles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1451 nPyrazoles number of Pyrazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1452 nImidazoles number of Imidazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1453 nFuranes number of Furanes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1454 nThiophenes number of Thiophenes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1455 nOxazoles number of Oxazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1456 nIsoxazoles number of Isoxazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1457 nThiazoles number of Thiazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1458 nIsothiazoles number of Isothiazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1459 nTriazoles number of Triazoles
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1460 nPyridines number of Pyridines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1461 nPyridazines number of Pyridazines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1462 nPyrimidines number of Pyrimidines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1463 nPyrazines number of Pyrazines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1464 n135-Triazines number of 135-Triazines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1465 n124-Triazines number of 124-Triazines
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1466 nHDon number of donor atoms for H-bonds (N and O)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1467 nHAcc number of acceptor atoms for H-bonds (N, O, F)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1468 nHBonds number of intramolecular H-bonds Y1 = B, N, O, Al, P, S Y2 = N, O, F The geometric distance between H and Y2 must be in the range 1 - 2,7 A.
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1469 C-001 CH3R / CH4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1470 C-002 CH2R2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1471 C-003 CHR3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1472 C-004 CR4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1473 C-005 CH3X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1474 C-006 CH2RX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1475 C-007 CH2X2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1476 C-008 CHR2X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1477 C-009 CHRX2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1478 C-010 CHX3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1479 C-011 CR3X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1480 C-012 CR2X2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1481 C-013 CRX3
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1482 C-014 CX4
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1483 C-015 =CH2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1484 C-016 =CHR
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1485 C-017 =CR2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1486 C-018 =CHX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1487 C-019 =CRX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1488 C-020 =CX2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1489 C-021 #CH
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1490 C-022 #CR / R=C=R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1491 C-023 #CX
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1492 C-024 R--CH--R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1493 C-025 R--CR--R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1494 C-026 R--CX--R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1495 C-027 R--CH--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1496 C-028 R--CR--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1497 C-029 R--CX--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1498 C-030 X--CH--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1499 C-031 X--CR--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1500 C-032 X--CX--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1501 C-033 R--CH..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1502 C-034 R--CR..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1503 C-035 R--CX..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1504 C-036 Al-CH=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1505 C-037 Ar-CH=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1506 C-038 Al-C(=X)-Al
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1507 C-039 Ar-C(=X)-R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1508 C-040 R-C(=X)-X / R-C#X / X=C=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1509 C-041 X-C(=X)-X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1510 C-042 X--CH..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1511 C-043 X--CR..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1512 C-044 X--CX..X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1513 U-045 undefined
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1514 H-046 Ha attached to C0(sp3) no X attached to next C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1515 H-047 Ha attached to C1(sp3) / C0(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1516 H-048 Ha attached to C2(sp3) / C1(sp2) / C0(sp)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1517 H-049 Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1518 H-050 H attached to heteroatom
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1519 H-051 H attached to alpha-Cb
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1520 H-052 Ha attached to C0(sp3) with 1X attached to next C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1521 H-053 Ha attached to C0(sp3) with 2X attached to next C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1522 H-054 Ha attached to C0(sp3) with 3X attached to next C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1523 H-055 Ha attached to C0(sp3) with 4X attached to next C
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1524 O-056 alcohol
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1525 O-057 phenol / enol / carboxyl OH
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1526 O-058 =O
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1527 O-059 Al-O-Al
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1528 O-060 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1529 O-061 O-- c
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1530 O-062 O- (negatively charged)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1531 O-063 R-O-O-R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1532 Se-064 Any-Se-Any
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1533 Se-065 =Se
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1534 N-066 Al-NH2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1535 N-067 Al2-NH
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1536 N-068 Al3-N
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1537 N-069 Ar-NH2 / X-NH2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1538 N-070 Ar-NH-Al
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1539 N-071 Ar-NAl2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1540 N-072 RCO-N< / >N-X=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1541 N-073 Ar2NH / Ar3N / Ar2N-Al / R..N..Rd
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1542 N-074 R#N / R=N-
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1543 N-075 R--N--Re / R--N--X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1544 N-076 Ar-NO2 / R--N(--R)--Of / RO-NO
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1545 N-077 Al-NO2
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1546 N-078 Ar-N=X / X-N=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1547 N-079 N+ (positively charged)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1548 U-080 undefined
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1549 F-081 Fa attached to C1(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1550 F-082 Fa attached to C2(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1551 F-083 Fa attached to C3(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1552 F-084 Fa attached to C1(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1553 F-085 Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1554 Cl-086 Cla attached to C1(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1555 Cl-087 Cla attached to C2(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1556 Cl-088 Cla attached to C3(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1557 Cl-089 Cla attached to C1(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1558 Cl-090 Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1559 Br-091 Bra attached to C1(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1560 Br-092 Bra attached to C2(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1561 Br-093 Bra attached to C3(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1562 Br-094 Bra attached to C1(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1563 Br-095 Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1564 I-096 Ia attached to C1(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1565 I-097 Ia attached to C2(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1566 I-098 Ia attached to C3(sp3)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1567 I-099 Ia attached to C1(sp2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1568 I-100 Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1569 F-101 fluoride ion
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1570 Cl-102 chloride ion
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1571 Br-103 bromide ion
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1572 I-104 iodide ion
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1573 U-105 undefined
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1574 S-106 R-SH
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1575 S-107 R2S / RS-SR
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1576 S-108 R=S
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1577 S-109 R-SO-R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1578 S-110 R-SO2-R
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1579 Si-111 >Si<
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1580 B-112 >B- as in boranes
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1581 U-113 undefined
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1582 U-114 undefined
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1583 P-115 P ylids
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1584 P-116 R3-P=X
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1585 P-117 X3-P=X (phosphate)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1586 P-118 PX3 (phosphite)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1587 P-119 PR3 (phosphine)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1588 P-120 C-P(X)2=X (phosphonate)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1589 qpmax maximum positive charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1590 qnmax maximum negative charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1591 Qpos total positive charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1592 Qneg total negative charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1593 Qtot total absolute charge (electronic charge index - ECI)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1594 Qmean mean absolute charge (charge polarization)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1595 Q2 total squared charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1596 RPCG relative positive charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1597 RNCG relative negative charge
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1598 SPP submolecular polarity parameter
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1599 TE1 topological electronic descriptor
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1600 TE2 topological electronic descriptor (bond resctricted)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1601 PCWTe partial charge weighted topological electronic descriptor
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1602 LDI local dipole index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1603 Ui unsaturation index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1604 Hy hydrophilic factor
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1605 AMR molar refractivity
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1606 TPSA(NO) topological polar surface area using N, O polar contributions
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1607 TPSA(tot) topological polar surface area using N, O, S, P polar contributions
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1608 MLogP Moriguchi octanol-water partition coefficient
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1609 MLOGP2 Squared Moriguchi octanol-water partition coeff. (logP^2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1610 ALOGP Ghose-Crippen octanol-water partition coeff. (logP)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1611 ALOGP2 Squared Ghose-Crippen octanol-water partition coeff. (logP^2)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1612 LAI Lipinski alert index
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1613 GVWAI-80 Ghose-Viswanadhan-Wendoloski drug-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1614 GVWAI-50 Ghose-Viswanadhan-Wendoloski drug-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1615 Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1616 Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1617 Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1618 Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1619 Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1620 Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1621 Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1622 Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1623 Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1624 Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1625 Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1626 Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1627 Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1628 Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1629 BLTF96 Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1630 BLTD48 Verhaar model of Daphnia base-line toxicity for Daphnia (48h) from MLOGP (mmol/l)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1631 BLTA96 Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l)
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1632 B01[C-C] presence/absence of C-C at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1633 B01[C-N] presence/absence of C-N at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1634 B01[C-O] presence/absence of C-O at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1635 B01[C-S] presence/absence of C-S at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1636 B01[C-P] presence/absence of C-P at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1637 B01[C-F] presence/absence of C-F at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1638 B01[C-Cl] presence/absence of C-Cl at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1639 B01[C-Br] presence/absence of C-Br at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1640 B01[C-I] presence/absence of C-I at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1641 B01[C-B] presence/absence of C-B at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1642 B01[C-Si] presence/absence of C-Si at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1643 B01[C-X] presence/absence of C-X at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1644 B01[N-N] presence/absence of N-N at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1645 B01[N-O] presence/absence of N-O at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1646 ......... ..........................................................
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1647 B10[Si-X] presence/absence of Si-X at topological distance 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1648 B10[X-X] presence/absence of X-X at topological distance 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1649 F01[C-C] frequency of C-C at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1650 F01[C-N] frequency of C-N at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1651 F01[C-O] frequency of C-O at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1652 F01[C-S] frequency of C-S at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1653 F01[C-P] frequency of C-P at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1654 F01[C-F] frequency of C-F at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1655 F01[C-Cl] frequency of C-Cl at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1656 F01[C-Br] frequency of C-Br at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1657 F01[C-I] frequency of C-I at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1658 F01[C-B] frequency of C-B at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1659 F01[C-Si] frequency of C-Si at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1660 F01[C-X] frequency of C-X at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1661 F01[N-N] frequency of N-N at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1662 F01[N-O] frequency of N-O at topological distance 1
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1663 ......... ..........................................................
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1664 F10[Si-X] frequency of Si-X at topological distance 10
bfab27640f5e CADDSuite version 1.5 Marcel Schumann <schumann.marcel@gmail.com> parents: diff changeset	1665 F10[X-X] frequency of X-X at topological distance 10

Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite-1.5/data/QSAR/dragon_descriptors.txt @ 7:bfab27640f5e draft