Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/QSAR/dragon_descriptors.txt @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
| author | marcel |
|---|---|
| date | Tue, 07 Jun 2011 16:43:30 -0400 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/QSAR/dragon_descriptors.txt Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,1665 @@ +MW molecular weight +AMW average molecular weight +Sv sum of atomic van der Waals volumes (scaled on Carbon atom) +Se sum of atomic Sanderson electronegativities (scaled on Carbon atom) +Sp sum of atomic polarizabilities (scaled on Carbon atom) +Ss sum of Kier-Hall electrotopological states +Mv mean atomic van der Waals volume (scaled on Carbon atom) +Me mean atomic Sanderson electronegativity (scaled on Carbon atom) +Mp mean atomic polarizability (scaled on Carbon atom) +Ms mean electrotopological state +nAT number of atoms +nSK number of non-H atoms +nBT number of bonds +nBO number of non-H bonds +nBM number of multiple bonds +SCBO sum of conventional bond orders (H-depleted) +ARR aromatic ratio +nCIC number of rings +nCIR number of circuits +RBN number of rotatable bonds +RBF rotatable bond fraction +nDB number of double bonds +nTB number of triple bonds +nAB number of aromatic bonds +nH number of Hydrogen atoms +nC number of Carbon atoms +nN number of Nitrogen atoms +nO number of Oxygen atoms +nP number of Phosphorous atoms +nS number of Sulfur atoms +nF number of Fluorine atoms +nCL number of Chlorine atoms +nBR number of Bromine atoms +nI number of Iodine atoms +nB number of Boron atoms +nHM number of heavy atoms +nX number of halogen atoms +nR03 number of 3-membered rings +nR04 number of 4-membered rings +nR05 number of 5-membered rings +nR06 number of 6-membered rings +nR07 number of 7-membered rings +nR08 number of 8-membered rings +nR09 number of 9-membered rings +nR10 number of 10-membered rings +nR11 number of 11-membered rings +nR12 number of 12-membered rings +nBnz number of benzene-like rings +ZM1 first Zagreb index M1 +ZM1V first Zagreb index by valence vertex degrees +ZM2 second Zagreb index M2 +ZM2V second Zagreb index by valence vertex degrees +Qindex Quadratic index +SNar Narumi simple topological index (log) +HNar Narumi harmonic topological index +GNar Narumi geometric topological index +Xt Total structure connectivity index +Dz Pogliani index +Ram ramification index +Pol polarity number +LPRS log of product of row sums (PRS) +VDA average vertex distance degree +MSD mean square distance index (Balaban) +SMTI Schultz Molecular Topological Index (MTI) +SMTIV Schultz MTI by valence vertex degrees +GMTI Gutman Molecular Topological Index +GMTIV Gutman MTI by valence vertex degrees +Xu Xu index +SPI superpendentic index +W Wiener W index +WA mean Wiener index +Har Harary H index +Har2 square reciprocal distance sum index +QW quasi-Wiener index (Kirchhoff number) +TI1 first Mohar index TI1 +TI2 second Mohar index TI2 +STN spanning tree number (log) +HyDp hyper-distance-path index +RHyDp reciprocal hyper-distance-path index +w detour index +ww hyper-detour index +Rww reciprocal hyper-detour index +D/D distance/detour index +Wap all-path Wiener index +WhetZ Wiener-type index from Z weighted distance matrix (Barysz matrix) +Whetm Wiener-type index from mass weighted distance matrix +Whetv Wiener-type index from van der Waals weighted distance matrix +Whete Wiener-type index from electronegativity weighted distance matrix +Whetp Wiener-type index from polarizability weighted distance matrix +J Balaban distance connectivity index +JhetZ Balaban-type index from Z weighted distance matrix (Barysz matrix) +Jhetm Balaban-type index from mass weighted distance matrix +Jhetv Balaban-type index from van der Waals weighted distance matrix +Jhete Balaban-type index from electronegativity weighted distance matrix +Jhetp Balaban-type index from polarizability weighted distance matrix +MAXDN maximal electrotopological negative variation +MAXDP maximal electrotopological positive variation +DELS molecular electrotopological variation +TIE E-state topological parameter +S0K Kier symmetry index +S1K 1-path Kier alpha-modified shape index +S2K 2-path Kier alpha-modified shape index +S3K 3-path Kier alpha-modified shape index +PHI Kier flexibility index +BLI Kier benzene-likeliness index +PW2 path/walk 2 - Randic shape index +PW3 path/walk 3 - Randic shape index +PW4 path/walk 4 - Randic shape index +PW5 path/walk 5 - Randic shape index +PJI2 2D Petitjean shape index +CSI eccentric connectivity index +ECC eccentricity +AECC average eccentricity +DECC eccentric +MDDD mean distance degree deviation +UNIP unipolarity +CENT centralization +VAR variation +BAC Balaban centric index +Lop Lopping centric index +ICR radial centric information index +D/Dr03 distance/detour ring index of order 3 +D/Dr04 distance/detour ring index of order 4 +D/Dr05 distance/detour ring index of order 5 +D/Dr06 distance/detour ring index of order 6 +D/Dr07 distance/detour ring index of order 7 +D/Dr08 distance/detour ring index of order 8 +D/Dr09 distance/detour ring index of order 9 +D/Dr10 distance/detour ring index of order 10 +D/Dr11 distance/detour ring index of order 11 +D/Dr12 distance/detour ring index of order 12 +T(N..N) sum of topological distances between N..N +T(N..O) sum of topological distances between N..O +T(N..S) sum of topological distances between N..S +T(N..P) sum of topological distances between N..P +T(N..F) sum of topological distances between N..F +T(N..Cl) sum of topological distances between N..Cl +T(N..Br) sum of topological distances between N..Br +T(N..I) sum of topological distances between N..I +T(O..O) sum of topological distances between O..O +T(O..S) sum of topological distances between O..S +T(O..P) sum of topological distances between O..P +T(O..F) sum of topological distances between O..F +T(O..Cl) sum of topological distances between O..Cl +T(O..Br) sum of topological distances between O..Br +T(O..I) sum of topological distances between O..I +T(S..S) sum of topological distances between S..S +T(S..P) sum of topological distances between S..P +T(S..F) sum of topological distances between S..F +T(S..Cl) sum of topological distances between S..Cl +T(S..Br) sum of topological distances between S..Br +T(S..I) sum of topological distances between S..I +T(P..P) sum of topological distances between P..P +T(P..F) sum of topological distances between P..F +T(P..Cl) sum of topological distances between P..Cl +T(P..Br) sum of topological distances between P..Br +T(P..I) sum of topological distances between P..I +T(F..F) sum of topological distances between F..F +T(F..Cl) sum of topological distances between F..Cl +T(F..Br) sum of topological distances between F..Br +T(F..I) sum of topological distances between F..I +T(Cl..Cl) sum of topological distances between Cl..Cl +T(Cl..Br) sum of topological distances between Cl..Br +T(Cl..I) sum of topological distances between Cl..I +T(Br..Br) sum of topological distances between Br..Br +T(Br..I) sum of topological distances between Br..I +T(I..I) sum of topological distances between I..I +MWC01 molecular walk count of order 01 (number of non-H bonds, nBO) +MWC02 molecular walk count of order 02 +MWC03 molecular walk count of order 03 +MWC04 molecular walk count of order 04 +MWC05 molecular walk count of order 05 +MWC06 molecular walk count of order 06 +MWC07 molecular walk count of order 07 +MWC08 molecular walk count of order 08 +MWC09 molecular walk count of order 09 +MWC10 molecular walk count of order 10 +TWC total walk count +SRW01 self-returning walk count of order 01 (number of non-H atoms, nSK) +SRW02 self-returning walk count of order 02 (twice the number of non-H bonds) +SRW03 self-returning walk count of order 03 +SRW04 self-returning walk count of order 04 +SRW05 self-returning walk count of order 05 +SRW06 self-returning walk count of order 06 +SRW07 self-returning walk count of order 07 +SRW08 self-returning walk count of order 08 +SRW09 self-returning walk count of order 09 +SRW10 self-returning walk count of order 10 +MPC01 molecular path count of order 01 (number of non-H bonds, nBO) +MPC02 molecular path count of order 02 (Gordon-Scantlebury index) +MPC03 molecular path count of order 03 +MPC04 molecular path count of order 04 +MPC05 molecular path count of order 05 +MPC06 molecular path count of order 06 +MPC07 molecular path count of order 07 +MPC08 molecular path count of order 08 +MPC09 molecular path count of order 09 +MPC10 molecular path count of order 10 +piPC01 molecular multiple path count of order 01 (sum of conventional bond orders, SCBO) +piPC02 molecular multiple path count of order 02 +piPC03 molecular multiple path count of order 03 +piPC04 molecular multiple path count of order 04 +piPC05 molecular multiple path count of order 05 +piPC06 molecular multiple path count of order 06 +piPC07 molecular multiple path count of order 07 +piPC08 molecular multiple path count of order 08 +piPC09 molecular multiple path count of order 09 +piPC10 molecular multiple path count of order 10 +TPC total path count +piID conventional bond-order ID number +PCR ratio of multiple path count over path count +PCD difference between multiple path count and path count +CID Randic ID number +BID Balaban ID number +ISIZ information index on molecular size +IAC total information index of atomic composition +AAC mean information index on atomic composition +IDE mean information content on the distance equality +IDM mean information content on the distance magnitude +IDDE mean information content on the distance degree equality +IDDM mean information content on the distance degree magnitude +IDET total information content on the distance equality +IDMT total information content on the distance magnitude +IVDE mean information content on the vertex degree equality +IVDM mean information content on the vertex degree magnitude +HVcpx graph vertex complexity index +HDcpx graph distance complexity index (log) +Uindex Balaban U index +Vindex Balaban V index +Xindex Balaban X index +Yindex Balaban Y index +IC0 information content index (neighborhood symmetry of 0-order) +TIC0 total information content index (neighborhood symmetry of 0-order) +SIC0 structural information content (neighborhood symmetry of 0-order) +CIC0 complementary information content (neighborhood symmetry of 0-order) +BIC0 bond information content (neighborhood symmetry of 0-order) +IC1 information content index (neighborhood symmetry of 1-order) +TIC1 total information content index (neighborhood symmetry of 1-order) +SIC1 structural information content (neighborhood symmetry of 1-order) +CIC1 complementary information content (neighborhood symmetry of 1-order) +BIC1 bond information content (neighborhood symmetry of 1-order) +IC2 information content index (neighborhood symmetry of 2-order) +TIC2 total information content index (neighborhood symmetry of 2-order) +SIC2 structural information content (neighborhood symmetry of 2-order) +CIC2 complementary information content (neighborhood symmetry of 2-order) +BIC2 bond information content (neighborhood symmetry of 2-order) +IC3 information content index (neighborhood symmetry of 3-order) +TIC3 total information content index (neighborhood symmetry of 3-order) +SIC3 structural information content (neighborhood symmetry of 3-order) +CIC3 complementary information content (neighborhood symmetry of 3-order) +BIC3 bond information content (neighborhood symmetry of 3-order) +IC4 information content index (neighborhood symmetry of 4-order) +TIC4 total information content index (neighborhood symmetry of 4-order) +SIC4 structural information content (neighborhood symmetry of 4-order) +CIC4 complementary information content (neighborhood symmetry of 4-order) +BIC4 bond information content (neighborhood symmetry of 4-order) +IC5 information content index (neighborhood symmetry of 5-order) +TIC5 total information content index (neighborhood symmetry of 5-order) +SIC5 structural information content (neighborhood symmetry of 5-order) +CIC5 complementary information content (neighborhood symmetry of 5-order) +BIC5 bond information content (neighborhood symmetry of 5-order) +ATS1m Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses +ATS2m Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses +ATS3m Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses +ATS4m Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses +ATS5m Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses +ATS6m Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses +ATS7m Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses +ATS8m Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses +ATS1v Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes +ATS2v Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes +ATS3v Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes +ATS4v Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes +ATS5v Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes +ATS6v Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes +ATS7v Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes +ATS8v Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes +ATS1e Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities +ATS2e Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities +ATS3e Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities +ATS4e Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities +ATS5e Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities +ATS6e Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities +ATS7e Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities +ATS8e Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities +ATS1p Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities +ATS2p Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities +ATS3p Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities +ATS4p Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities +ATS5p Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities +ATS6p Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities +ATS7p Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities +ATS8p Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities +MATS1m Moran autocorrelation - lag 1 / weighted by atomic masses +MATS2m Moran autocorrelation - lag 2 / weighted by atomic masses +MATS3m Moran autocorrelation - lag 3 / weighted by atomic masses +MATS4m Moran autocorrelation - lag 4 / weighted by atomic masses +MATS5m Moran autocorrelation - lag 5 / weighted by atomic masses +MATS6m Moran autocorrelation - lag 6 / weighted by atomic masses +MATS7m Moran autocorrelation - lag 7 / weighted by atomic masses +MATS8m Moran autocorrelation - lag 8 / weighted by atomic masses +MATS1v Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes +MATS2v Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes +MATS3v Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes +MATS4v Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes +MATS5v Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes +MATS6v Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes +MATS7v Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes +MATS8v Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes +MATS1e Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities +MATS2e Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities +MATS3e Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities +MATS4e Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities +MATS5e Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities +MATS6e Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities +MATS7e Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities +MATS8e Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities +MATS1p Moran autocorrelation - lag 1 / weighted by atomic polarizabilities +MATS2p Moran autocorrelation - lag 2 / weighted by atomic polarizabilities +MATS3p Moran autocorrelation - lag 3 / weighted by atomic polarizabilities +MATS4p Moran autocorrelation - lag 4 / weighted by atomic polarizabilities +MATS5p Moran autocorrelation - lag 5 / weighted by atomic polarizabilities +MATS6p Moran autocorrelation - lag 6 / weighted by atomic polarizabilities +MATS7p Moran autocorrelation - lag 7 / weighted by atomic polarizabilities +MATS8p Moran autocorrelation - lag 8 / weighted by atomic polarizabilities +GATS1m Geary autocorrelation - lag 1 / weighted by atomic masses +GATS2m Geary autocorrelation - lag 2 / weighted by atomic masses +GATS3m Geary autocorrelation - lag 3 / weighted by atomic masses +GATS4m Geary autocorrelation - lag 4 / weighted by atomic masses +GATS5m Geary autocorrelation - lag 5 / weighted by atomic masses +GATS6m Geary autocorrelation - lag 6 / weighted by atomic masses +GATS7m Geary autocorrelation - lag 7 / weighted by atomic masses +GATS8m Geary autocorrelation - lag 8 / weighted by atomic masses +GATS1v Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes +GATS2v Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes +GATS3v Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes +GATS4v Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes +GATS5v Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes +GATS6v Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes +GATS7v Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes +GATS8v Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes +GATS1e Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities +GATS2e Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities +GATS3e Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities +GATS4e Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities +GATS5e Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities +GATS6e Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities +GATS7e Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities +GATS8e Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities +GATS1p Geary autocorrelation - lag 1 / weighted by atomic polarizabilities +GATS2p Geary autocorrelation - lag 2 / weighted by atomic polarizabilities +GATS3p Geary autocorrelation - lag 3 / weighted by atomic polarizabilities +GATS4p Geary autocorrelation - lag 4 / weighted by atomic polarizabilities +GATS5p Geary autocorrelation - lag 5 / weighted by atomic polarizabilities +GATS6p Geary autocorrelation - lag 6 / weighted by atomic polarizabilities +GATS7p Geary autocorrelation - lag 7 / weighted by atomic polarizabilities +GATS8p Geary autocorrelation - lag 8 / weighted by atomic polarizabilities +EPS0 edge connectivity index of order 0 +EPS1 edge connectivity index of order 1 +EEig01x Eigenvalue 01from edge adj. matrix weighted by edge degrees +EEig02x Eigenvalue 02from edge adj. matrix weighted by edge degrees +EEig03x Eigenvalue 03from edge adj. matrix weighted by edge degrees +EEig04x Eigenvalue 04from edge adj. matrix weighted by edge degrees +EEig05x Eigenvalue 05from edge adj. matrix weighted by edge degrees +EEig06x Eigenvalue 06from edge adj. matrix weighted by edge degrees +EEig07x Eigenvalue 07from edge adj. matrix weighted by edge degrees +EEig08x Eigenvalue 08from edge adj. matrix weighted by edge degrees +EEig09x Eigenvalue 09from edge adj. matrix weighted by edge degrees +EEig10x Eigenvalue 10from edge adj. matrix weighted by edge degrees +EEig11x Eigenvalue 11from edge adj. matrix weighted by edge degrees +EEig12x Eigenvalue 12from edge adj. matrix weighted by edge degrees +EEig13x Eigenvalue 13from edge adj. matrix weighted by edge degrees +EEig14x Eigenvalue 14from edge adj. matrix weighted by edge degrees +EEig15x Eigenvalue 15from edge adj. matrix weighted by edge degrees +EEig01d Eigenvalue 01 from edge adj. matrix weighted by dipole moments +EEig02d Eigenvalue 02 from edge adj. matrix weighted by dipole moments +EEig03d Eigenvalue 03 from edge adj. matrix weighted by dipole moments +EEig04d Eigenvalue 04 from edge adj. matrix weighted by dipole moments +EEig05d Eigenvalue 05 from edge adj. matrix weighted by dipole moments +EEig06d Eigenvalue 06 from edge adj. matrix weighted by dipole moments +EEig07d Eigenvalue 07 from edge adj. matrix weighted by dipole moments +EEig08d Eigenvalue 08 from edge adj. matrix weighted by dipole moments +EEig09d Eigenvalue 09 from edge adj. matrix weighted by dipole moments +EEig10d Eigenvalue 10 from edge adj. matrix weighted by dipole moments +EEig11d Eigenvalue 11 from edge adj. matrix weighted by dipole moments +EEig12d Eigenvalue 12 from edge adj. matrix weighted by dipole moments +EEig13d Eigenvalue 13 from edge adj. matrix weighted by dipole moments +EEig14d Eigenvalue 14 from edge adj. matrix weighted by dipole moments +EEig15d Eigenvalue 15 from edge adj. matrix weighted by dipole moments +EEig01r Eigenvalue 01 from edge adj. matrix weighted by resonance integrals +EEig02r Eigenvalue 02 from edge adj. matrix weighted by resonance integrals +EEig03r Eigenvalue 03 from edge adj. matrix weighted by resonance integrals +EEig04r Eigenvalue 04 from edge adj. matrix weighted by resonance integrals +EEig05r Eigenvalue 05 from edge adj. matrix weighted by resonance integrals +EEig06r Eigenvalue 06 from edge adj. matrix weighted by resonance integrals +EEig07r Eigenvalue 07 from edge adj. matrix weighted by resonance integrals +EEig08r Eigenvalue 08 from edge adj. matrix weighted by resonance integrals +EEig09r Eigenvalue 09 from edge adj. matrix weighted by resonance integrals +EEig10r Eigenvalue 10 from edge adj. matrix weighted by resonance integrals +EEig11r Eigenvalue 11 from edge adj. matrix weighted by resonance integrals +EEig12r Eigenvalue 12 from edge adj. matrix weighted by resonance integrals +EEig13r Eigenvalue 13 from edge adj. matrix weighted by resonance integrals +EEig14r Eigenvalue 14 from edge adj. matrix weighted by resonance integrals +EEig15r Eigenvalue 15 from edge adj. matrix weighted by resonance integrals +ESpm01u Spectral moment 01 from edge adj. matrix +ESpm02u Spectral moment 02 from edge adj. matrix +ESpm03u Spectral moment 03 from edge adj. matrix +ESpm04u Spectral moment 04 from edge adj. matrix +ESpm05u Spectral moment 05 from edge adj. matrix +ESpm06u Spectral moment 06 from edge adj. matrix +ESpm07u Spectral moment 07 from edge adj. matrix +ESpm08u Spectral moment 08 from edge adj. matrix +ESpm09u Spectral moment 09 from edge adj. matrix +ESpm10u Spectral moment 10 from edge adj. matrix +ESpm11u Spectral moment 11 from edge adj. matrix +ESpm12u Spectral moment 12 from edge adj. matrix +ESpm13u Spectral moment 13 from edge adj. matrix +ESpm14u Spectral moment 14 from edge adj. matrix +ESpm15u Spectral moment 15 from edge adj. matrix +ESpm01x Spectral moment 01 from edge adj. matrix weighted by edge degrees +ESpm02x Spectral moment 02 from edge adj. matrix weighted by edge degrees +ESpm03x Spectral moment 03 from edge adj. matrix weighted by edge degrees +ESpm04x Spectral moment 04 from edge adj. matrix weighted by edge degrees +ESpm05x Spectral moment 05 from edge adj. matrix weighted by edge degrees +ESpm06x Spectral moment 06 from edge adj. matrix weighted by edge degrees +ESpm07x Spectral moment 07 from edge adj. matrix weighted by edge degrees +ESpm08x Spectral moment 08 from edge adj. matrix weighted by edge degrees +ESpm09x Spectral moment 09 from edge adj. matrix weighted by edge degrees +ESpm10x Spectral moment 10 from edge adj. matrix weighted by edge degrees +ESpm11x Spectral moment 11 from edge adj. matrix weighted by edge degrees +ESpm12x Spectral moment 12 from edge adj. matrix weighted by edge degrees +ESpm13x Spectral moment 13 from edge adj. matrix weighted by edge degrees +ESpm14x Spectral moment 14 from edge adj. matrix weighted by edge degrees +ESpm15x Spectral moment 15 from edge adj. matrix weighted by edge degrees +ESpm01d Spectral moment 01 from edge adj. matrix weighted by dipole moments +ESpm02d Spectral moment 02 from edge adj. matrix weighted by dipole moments +ESpm03d Spectral moment 03 from edge adj. matrix weighted by dipole moments +ESpm04d Spectral moment 04 from edge adj. matrix weighted by dipole moments +ESpm05d Spectral moment 05 from edge adj. matrix weighted by dipole moments +ESpm06d Spectral moment 06 from edge adj. matrix weighted by dipole moments +ESpm07d Spectral moment 07 from edge adj. matrix weighted by dipole moments +ESpm08d Spectral moment 08 from edge adj. matrix weighted by dipole moments +ESpm09d Spectral moment 09 from edge adj. matrix weighted by dipole moments +ESpm10d Spectral moment 10 from edge adj. matrix weighted by dipole moments +ESpm11d Spectral moment 11 from edge adj. matrix weighted by dipole moments +ESpm12d Spectral moment 12 from edge adj. matrix weighted by dipole moments +ESpm13d Spectral moment 13 from edge adj. matrix weighted by dipole moments +ESpm14d Spectral moment 14 from edge adj. matrix weighted by dipole moments +ESpm15d Spectral moment 15 from edge adj. matrix weighted by dipole moments +ESpm01r Spectral moment 01 from edge adj. matrix weighted by resonance integrals +ESpm02r Spectral moment 02 from edge adj. matrix weighted by resonance integrals +ESpm03r Spectral moment 03 from edge adj. matrix weighted by resonance integrals +ESpm04r Spectral moment 04 from edge adj. matrix weighted by resonance integrals +ESpm05r Spectral moment 05 from edge adj. matrix weighted by resonance integrals +ESpm06r Spectral moment 06 from edge adj. matrix weighted by resonance integrals +ESpm07r Spectral moment 07 from edge adj. matrix weighted by resonance integrals +ESpm08r Spectral moment 08 from edge adj. matrix weighted by resonance integrals +ESpm09r Spectral moment 09 from edge adj. matrix weighted by resonance integrals +ESpm10r Spectral moment 10 from edge adj. matrix weighted by resonance integrals +ESpm11r Spectral moment 11 from edge adj. matrix weighted by resonance integrals +ESpm12r Spectral moment 12 from edge adj. matrix weighted by resonance integrals +ESpm13r Spectral moment 13 from edge adj. matrix weighted by resonance integrals +ESpm14r Spectral moment 14 from edge adj. matrix weighted by resonance integrals +ESpm15r Spectral moment 15 from edge adj. matrix weighted by resonance integrals +BEHm1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses +BEHm2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses +BEHm3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses +BEHm4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses +BEHm5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses +BEHm6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses +BEHm7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses +BEHm8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses +BELm1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses +BELm2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses +BELm3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses +BELm4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses +BELm5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses +BELm6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses +BELm7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses +BELm8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses +BEHv1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes +BEHv2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes +BEHv3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes +BEHv4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes +BEHv5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes +BEHv6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes +BEHv7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes +BEHv8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes +BELv1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes +BELv2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes +BELv3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes +BELv4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes +BELv5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes +BELv6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes +BELv7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes +BELv8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes +BEHe1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHe8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities +BELe8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities +BEHp1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities +BEHp2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities +BEHp3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities +BEHp4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities +BEHp5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities +BEHp6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities +BEHp7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities +BEHp8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities +BELp1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities +BELp2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities +BELp3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities +BELp4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities +BELp5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities +BELp6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities +BELp7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities +BELp8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities +GGI1 topological charge index of order 1 +GGI2 topological charge index of order 2 +GGI3 topological charge index of order 3 +GGI4 topological charge index of order 4 +GGI5 topological charge index of order 5 +GGI6 topological charge index of order 6 +GGI7 topological charge index of order 7 +GGI8 topological charge index of order 8 +GGI9 topological charge index of order 9 +GGI10 topological charge index of order 10 +JGI1 mean topological charge index of order1 +JGI2 mean topological charge index of order2 +JGI3 mean topological charge index of order3 +JGI4 mean topological charge index of order4 +JGI5 mean topological charge index of order5 +JGI6 mean topological charge index of order6 +JGI7 mean topological charge index of order7 +JGI8 mean topological charge index of order8 +JGI9 mean topological charge index of order9 +JGI10 mean topological charge index of order10 +JGT global topological charge index +LP1 Lovasz-Pelikan index (leading eigenvalue) +Eig1Z Leading eigenvalue from Z weighted distance matrix (Barysz matrix) +Eig1m Leading eigenvalue from mass weighted distance matrix +Eig1v Leading eigenvalue from van der Waals weighted distance matrix +Eig1e Leading eigenvalue from electronegativity weighted distance matrix +Eig1p Leading eigenvalue from polarizability weighted distance matrix +SEigZ Eigenvalue sum from Z weighted distance matrix (Barysz matrix) +SEigm Eigenvalue sum from mass weighted distance matrix +SEigv Eigenvalue sum from van der Waals weighted distance matrix +SEige Eigenvalue sum from electronegativity weighted distance matrix +SEigp Eigenvalue sum from polarizability weighted distance matrix +AEigZ Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix) +AEigm Absolute eigenvalue sum from mass weighted distance matrix +AEigv Absolute eigenvalue sum from van der Waals weighted distance matrix +AEige Absolute eigenvalue sum from electronegativity weighted distance matrix +AEigp Absolute eigenvalue sum from polarizability weighted distance matrix +VEA1 eigenvector coefficient sum from adjacency matrix +VEA2 average eigenvector coefficient sum from adjacency matrix +VRA1 Randic-type eigenvector-based index from adjacency matrix +VRA2 average Randic-type eigenvector-based index from adjacency matrix +VED1 eigenvector coefficient sum from distance matrix +VED2 average eigenvector coefficient sum from distance matrix +VRD1 Randic-type eigenvector-based index from distance matrix +VRD2 average Randic-type eigenvector-based index from distance matrix +VEZ1 eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) +VEZ2 average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) +VRZ1 Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) +VRZ2 average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) +VEm1 eigenvector coefficient sum from mass weighted distance matrix +VEm2 average eigenvector coefficient sum from mass weighted distance matrix +VRm1 Randic-type eigenvector-based index from mass weighted distance matrix +VRm2 average Randic-type eigenvector-based index from mass weighted distance matrix +VEv1 eigenvector coefficient sum from van der Waals weighted distance matrix +VEv2 average eigenvector coefficient sum from van der Waals weighted distance matrix +VRv1 Randic-type eigenvector-based index from van der Waals weighted distance matrix +VRv2 average Randic-type eigenvector-based index from van der Waals weighted distance matrix +VEe1 eigenvector coefficient sum from electronegativity weighted distance matrix +VEe2 average eigenvector coefficient sum from electronegativity weighted distance matrix +VRe1 Randic-type eigenvector-based index from electronegativity weighted distance matrix +VRe2 average Randic-type eigenvector-based index from electronegativity weighted distance matrix +VEp1 eigenvector coefficient sum from polarizability weighted distance matrix +VEp2 average eigenvector coefficient sum from polarizability weighted distance matrix +VRp1 Randic-type eigenvector-based index from polarizability weighted distance matrix +VRp2 average Randic-type eigenvector-based index from polarizability weighted distance matrix +DP01 molecular profile no. 01 +DP02 molecular profile no. 02 +DP03 molecular profile no. 03 +DP04 molecular profile no. 04 +DP05 molecular profile no. 05 +DP06 molecular profile no. 06 +DP07 molecular profile no. 07 +DP08 molecular profile no. 08 +DP09 molecular profile no. 09 +DP10 molecular profile no. 10 +DP11 molecular profile no. 11 +DP12 molecular profile no. 12 +DP13 molecular profile no. 13 +DP14 molecular profile no. 14 +DP15 molecular profile no. 15 +DP16 molecular profile no. 16 +DP17 molecular profile no. 17 +DP18 molecular profile no. 18 +DP19 molecular profile no. 19 +DP20 molecular profile no. 20 +SP01 shape profile no. 01 +SP02 shape profile no. 02 +SP03 shape profile no. 03 +SP04 shape profile no. 04 +SP05 shape profile no. 05 +SP06 shape profile no. 06 +SP07 shape profile no. 07 +SP08 shape profile no. 08 +SP09 shape profile no. 09 +SP10 shape profile no. 10 +SP11 shape profile no. 11 +SP12 shape profile no. 12 +SP13 shape profile no. 13 +SP14 shape profile no. 14 +SP15 shape profile no. 15 +SP16 shape profile no. 16 +SP17 shape profile no. 17 +SP18 shape profile no. 18 +SP19 shape profile no. 19 +SP20 shape profile no. 20 +SHP2 average shape profile index of order 2 +W3D 3D-Wiener index +J3D 3D-Balaban index +H3D 3D-Harary index +AGDD average geometric distance degree +DDI D/D index +ADDD average distance/distance degree +G1 gravitational index G1 +G2 gravitational index G2 (bond-restricted) +RGyr radius of gyration (mass weighted) +SPAN span R +SPAM average span R +MEcc molecular eccentricity +SPH spherosity +ASP asphericity +FDI folding degree index +PJI3 3D Petijean shape index +L/Bw length-to-breadth ratio by WHIM +SEig absolute eigenvalue sum on geometry matrix +HOMA Harmonic Oscillator Model of Aromaticity index +RCI Jug RC index +AROM aromaticity (trial) +HOMT HOMA total (trial) +DISPm d COMMA2 value / weighted by atomic masses +QXXm Qxx COMMA2 value / weighted by atomic masses +QYYm Qyy COMMA2 value / weighted by atomic masses +QZZm Qzz COMMA2 value / weighted by atomic masses +DISPv d COMMA2 value / weighted by atomic van der Waals volumes +QXXv Qxx COMMA2 value / weighted by atomic van der Waals volumes +QYYv Qyy COMMA2 value / weighted by atomic van der Waals volumes +QZZv Qzz COMMA2 value / weighted by atomic van der Waals volumes +DISPe d COMMA2 value / weighted by atomic Sanderson electronegativities +QXXe Qxx COMMA2 value / weighted by atomic Sanderson electronegativities +QYYe Qyy COMMA2 value / weighted by atomic Sanderson electronegativities +QZZe Qzz COMMA2 value / weighted by atomic Sanderson electronegativities +DISPp d COMMA2 value / weighted by atomic polarizabilities +QXXp Qxx COMMA2 value / weighted by atomic polarizabilities +QYYp Qyy COMMA2 value / weighted by atomic polarizabilities +QZZp Qzz COMMA2 value / weighted by atomic polarizabilities +G(N..N) sum of geometrical distances between N..N +G(N..O) sum of geometrical distances between N..O +G(N..S) sum of geometrical distances between N..S +G(N..P) sum of geometrical distances between N..P +G(N..F) sum of geometrical distances between N..F +G(N..Cl) sum of geometrical distances between N..Cl +G(N..Br) sum of geometrical distances between N..Br +G(N..I) sum of geometrical distances between N..I +G(O..O) sum of geometrical distances between O..O +G(O..S) sum of geometrical distances between O..S +G(O..P) sum of geometrical distances between O..P +G(O..F) sum of geometrical distances between O..F +G(O..Cl) sum of geometrical distances between O..Cl +G(O..Br) sum of geometrical distances between O..Br +G(O..I) sum of geometrical distances between O..I +G(S..S) sum of geometrical distances between S..S +G(S..P) sum of geometrical distances between S..P +G(S..F) sum of geometrical distances between S..F +G(S..Cl) sum of geometrical distances between S..Cl +G(S..Br) sum of geometrical distances between S..Br +G(S..I) sum of geometrical distances between S..I +G(P..P) sum of geometrical distances between P..P +G(P..F) sum of geometrical distances between P..F +G(P..Cl) sum of geometrical distances between P..Cl +G(P..Br) sum of geometrical distances between P..Br +G(P..I) sum of geometrical distances between P..I +G(F..F) sum of geometrical distances between F..F +G(F..Cl) sum of geometrical distances between F..Cl +G(F..Br) sum of geometrical distances between F..Br +G(F..I) sum of geometrical distances between F..I +G(Cl..Cl) sum of geometrical distances between Cl..Cl +G(Cl..Br) sum of geometrical distances between Cl..Br +G(Cl..I) sum of geometrical distances between Cl..I +G(Br..Br) sum of geometrical distances between Br..Br +G(Br..I) sum of geometrical distances between Br..I +G(I..I) sum of geometrical distances between I..I +RDF010u Radial Distribution Function - 1.0 / unweighted +RDF015u Radial Distribution Function - 1.5 / unweighted +RDF020u Radial Distribution Function - 2.0 / unweighted +RDF025u Radial Distribution Function - 2.5 / unweighted +RDF030u Radial Distribution Function - 3.0 / unweighted +RDF035u Radial Distribution Function - 3.5 / unweighted +RDF040u Radial Distribution Function - 4.0 / unweighted +RDF045u Radial Distribution Function - 4.5 / unweighted +RDF050u Radial Distribution Function - 5.0 / unweighted +RDF055u Radial Distribution Function - 5.5 / unweighted +RDF060u Radial Distribution Function - 6.0 / unweighted +RDF065u Radial Distribution Function - 6.5 / unweighted +RDF070u Radial Distribution Function - 7.0 / unweighted +RDF075u Radial Distribution Function - 7.5 / unweighted +RDF080u Radial Distribution Function - 8.0 / unweighted +RDF085u Radial Distribution Function - 8.5 / unweighted +RDF090u Radial Distribution Function - 9.0 / unweighted +RDF095u Radial Distribution Function - 9.5 / unweighted +RDF100u Radial Distribution Function - 10.0 / unweighted +RDF105u Radial Distribution Function - 10.5 / unweighted +RDF110u Radial Distribution Function - 11.0 / unweighted +RDF115u Radial Distribution Function - 11.5 / unweighted +RDF120u Radial Distribution Function - 12.0 / unweighted +RDF125u Radial Distribution Function - 12.5 / unweighted +RDF130u Radial Distribution Function - 13.0 / unweighted +RDF135u Radial Distribution Function - 13.5 / unweighted +RDF140u Radial Distribution Function - 14.0 / unweighted +RDF145u Radial Distribution Function - 14.5 / unweighted +RDF150u Radial Distribution Function - 15.0 / unweighted +RDF155u Radial Distribution Function - 15.5 / unweighted +RDF010m Radial Distribution Function - 1.0 / weighted by atomic masses +RDF015m Radial Distribution Function - 1.5 / weighted by atomic masses +RDF020m Radial Distribution Function - 2.0 / weighted by atomic masses +RDF025m Radial Distribution Function - 2.5 / weighted by atomic masses +RDF030m Radial Distribution Function - 3.0 / weighted by atomic masses +RDF035m Radial Distribution Function - 3.5 / weighted by atomic masses +RDF040m Radial Distribution Function - 4.0 / weighted by atomic masses +RDF045m Radial Distribution Function - 4.5 / weighted by atomic masses +RDF050m Radial Distribution Function - 5.0 / weighted by atomic masses +RDF055m Radial Distribution Function - 5.5 / weighted by atomic masses +RDF060m Radial Distribution Function - 6.0 / weighted by atomic masses +RDF065m Radial Distribution Function - 6.5 / weighted by atomic masses +RDF070m Radial Distribution Function - 7.0 / weighted by atomic masses +RDF075m Radial Distribution Function - 7.5 / weighted by atomic masses +RDF080m Radial Distribution Function - 8.0 / weighted by atomic masses +RDF085m Radial Distribution Function - 8.5 / weighted by atomic masses +RDF090m Radial Distribution Function - 9.0 / weighted by atomic masses +RDF095m Radial Distribution Function - 9.5 / weighted by atomic masses +RDF100m Radial Distribution Function - 10.0 / weighted by atomic masses +RDF105m Radial Distribution Function - 10.5 / weighted by atomic masses +RDF110m Radial Distribution Function - 11.0 / weighted by atomic masses +RDF115m Radial Distribution Function - 11.5 / weighted by atomic masses +RDF120m Radial Distribution Function - 12.0 / weighted by atomic masses +RDF125m Radial Distribution Function - 12.5 / weighted by atomic masses +RDF130m Radial Distribution Function - 13.0 / weighted by atomic masses +RDF135m Radial Distribution Function - 13.5 / weighted by atomic masses +RDF140m Radial Distribution Function - 14.0 / weighted by atomic masses +RDF145m Radial Distribution Function - 14.5 / weighted by atomic masses +RDF150m Radial Distribution Function - 15.0 / weighted by atomic masses +RDF155m Radial Distribution Function - 15.5 / weighted by atomic masses +RDF010v Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes +RDF015v Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes +RDF020v Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes +RDF025v Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes +RDF030v Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes +RDF035v Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes +RDF040v Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes +RDF045v Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes +RDF050v Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes +RDF055v Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes +RDF060v Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes +RDF065v Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes +RDF070v Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes +RDF075v Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes +RDF080v Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes +RDF085v Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes +RDF090v Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes +RDF095v Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes +RDF100v Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes +RDF105v Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes +RDF110v Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes +RDF115v Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes +RDF120v Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes +RDF125v Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes +RDF130v Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes +RDF135v Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes +RDF140v Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes +RDF145v Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes +RDF150v Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes +RDF155v Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes +RDF010e Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities +RDF015e Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities +RDF020e Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities +RDF025e Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities +RDF030e Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities +RDF035e Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities +RDF040e Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities +RDF045e Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities +RDF050e Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities +RDF055e Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities +RDF060e Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities +RDF065e Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities +RDF070e Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities +RDF075e Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities +RDF080e Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities +RDF085e Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities +RDF090e Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities +RDF095e Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities +RDF100e Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities +RDF105e Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities +RDF110e Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities +RDF115e Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities +RDF120e Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities +RDF125e Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities +RDF130e Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities +RDF135e Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities +RDF140e Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities +RDF145e Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities +RDF150e Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities +RDF155e Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities +RDF010p Radial Distribution Function - 1.0 / weighted by atomic polarizabilities +RDF015p Radial Distribution Function - 1.5 / weighted by atomic polarizabilities +RDF020p Radial Distribution Function - 2.0 / weighted by atomic polarizabilities +RDF025p Radial Distribution Function - 2.5 / weighted by atomic polarizabilities +RDF030p Radial Distribution Function - 3.0 / weighted by atomic polarizabilities +RDF035p Radial Distribution Function - 3.5 / weighted by atomic polarizabilities +RDF040p Radial Distribution Function - 4.0 / weighted by atomic polarizabilities +RDF045p Radial Distribution Function - 4.5 / weighted by atomic polarizabilities +RDF050p Radial Distribution Function - 5.0 / weighted by atomic polarizabilities +RDF055p Radial Distribution Function - 5.5 / weighted by atomic polarizabilities +RDF060p Radial Distribution Function - 6.0 / weighted by atomic polarizabilities +RDF065p Radial Distribution Function - 6.5 / weighted by atomic polarizabilities +RDF070p Radial Distribution Function - 7.0 / weighted by atomic polarizabilities +RDF075p Radial Distribution Function - 7.5 / weighted by atomic polarizabilities +RDF080p Radial Distribution Function - 8.0 / weighted by atomic polarizabilities +RDF085p Radial Distribution Function - 8.5 / weighted by atomic polarizabilities +RDF090p Radial Distribution Function - 9.0 / weighted by atomic polarizabilities +RDF095p Radial Distribution Function - 9.5 / weighted by atomic polarizabilities +RDF100p Radial Distribution Function - 10.0 / weighted by atomic polarizabilities +RDF105p Radial Distribution Function - 10.5 / weighted by atomic polarizabilities +RDF110p Radial Distribution Function - 11.0 / weighted by atomic polarizabilities +RDF115p Radial Distribution Function - 11.5 / weighted by atomic polarizabilities +RDF120p Radial Distribution Function - 12.0 / weighted by atomic polarizabilities +RDF125p Radial Distribution Function - 12.5 / weighted by atomic polarizabilities +RDF130p Radial Distribution Function - 13.0 / weighted by atomic polarizabilities +RDF135p Radial Distribution Function - 13.5 / weighted by atomic polarizabilities +RDF140p Radial Distribution Function - 14.0 / weighted by atomic polarizabilities +RDF145p Radial Distribution Function - 14.5 / weighted by atomic polarizabilities +RDF150p Radial Distribution Function - 15.0 / weighted by atomic polarizabilities +RDF155p Radial Distribution Function - 15.5 / weighted by atomic polarizabilities +Mor01u 3D-MoRSE - signal 01 / unweighted +Mor02u 3D-MoRSE - signal 02 / unweighted +Mor03u 3D-MoRSE - signal 03 / unweighted +Mor04u 3D-MoRSE - signal 04 / unweighted +Mor05u 3D-MoRSE - signal 05 / unweighted +Mor06u 3D-MoRSE - signal 06 / unweighted +Mor07u 3D-MoRSE - signal 07 / unweighted +Mor08u 3D-MoRSE - signal 08 / unweighted +Mor09u 3D-MoRSE - signal 09 / unweighted +Mor10u 3D-MoRSE - signal 10 / unweighted +Mor11u 3D-MoRSE - signal 11 / unweighted +Mor12u 3D-MoRSE - signal 12 / unweighted +Mor13u 3D-MoRSE - signal 13 / unweighted +Mor14u 3D-MoRSE - signal 14 / unweighted +Mor15u 3D-MoRSE - signal 15 / unweighted +Mor16u 3D-MoRSE - signal 16 / unweighted +Mor17u 3D-MoRSE - signal 17 / unweighted +Mor18u 3D-MoRSE - signal 18 / unweighted +Mor19u 3D-MoRSE - signal 19 / unweighted +Mor20u 3D-MoRSE - signal 20 / unweighted +Mor21u 3D-MoRSE - signal 21 / unweighted +Mor22u 3D-MoRSE - signal 22 / unweighted +Mor23u 3D-MoRSE - signal 23 / unweighted +Mor24u 3D-MoRSE - signal 24 / unweighted +Mor25u 3D-MoRSE - signal 25 / unweighted +Mor26u 3D-MoRSE - signal 26 / unweighted +Mor27u 3D-MoRSE - signal 27 / unweighted +Mor28u 3D-MoRSE - signal 28 / unweighted +Mor29u 3D-MoRSE - signal 29 / unweighted +Mor30u 3D-MoRSE - signal 30 / unweighted +Mor31u 3D-MoRSE - signal 31 / unweighted +Mor32u 3D-MoRSE - signal 32 / unweighted +Mor01m 3D-MoRSE - signal 01 / weighted by atomic masses +Mor02m 3D-MoRSE - signal 02 / weighted by atomic masses +Mor03m 3D-MoRSE - signal 03 / weighted by atomic masses +Mor04m 3D-MoRSE - signal 04 / weighted by atomic masses +Mor05m 3D-MoRSE - signal 05 / weighted by atomic masses +Mor06m 3D-MoRSE - signal 06 / weighted by atomic masses +Mor07m 3D-MoRSE - signal 07 / weighted by atomic masses +Mor08m 3D-MoRSE - signal 08 / weighted by atomic masses +Mor09m 3D-MoRSE - signal 09 / weighted by atomic masses +Mor10m 3D-MoRSE - signal 10 / weighted by atomic masses +Mor11m 3D-MoRSE - signal 11 / weighted by atomic masses +Mor12m 3D-MoRSE - signal 12 / weighted by atomic masses +Mor13m 3D-MoRSE - signal 13 / weighted by atomic masses +Mor14m 3D-MoRSE - signal 14 / weighted by atomic masses +Mor15m 3D-MoRSE - signal 15 / weighted by atomic masses +Mor16m 3D-MoRSE - signal 16 / weighted by atomic masses +Mor17m 3D-MoRSE - signal 17 / weighted by atomic masses +Mor18m 3D-MoRSE - signal 18 / weighted by atomic masses +Mor19m 3D-MoRSE - signal 19 / weighted by atomic masses +Mor20m 3D-MoRSE - signal 20 / weighted by atomic masses +Mor21m 3D-MoRSE - signal 21 / weighted by atomic masses +Mor22m 3D-MoRSE - signal 22 / weighted by atomic masses +Mor23m 3D-MoRSE - signal 23 / weighted by atomic masses +Mor24m 3D-MoRSE - signal 24 / weighted by atomic masses +Mor25m 3D-MoRSE - signal 25 / weighted by atomic masses +Mor26m 3D-MoRSE - signal 26 / weighted by atomic masses +Mor27m 3D-MoRSE - signal 27 / weighted by atomic masses +Mor28m 3D-MoRSE - signal 28 / weighted by atomic masses +Mor29m 3D-MoRSE - signal 29 / weighted by atomic masses +Mor30m 3D-MoRSE - signal 30 / weighted by atomic masses +Mor31m 3D-MoRSE - signal 31 / weighted by atomic masses +Mor32m 3D-MoRSE - signal 32 / weighted by atomic masses +Mor01v 3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes +Mor02v 3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes +Mor03v 3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes +Mor04v 3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes +Mor05v 3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes +Mor06v 3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes +Mor07v 3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes +Mor08v 3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes +Mor09v 3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes +Mor10v 3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes +Mor11v 3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes +Mor12v 3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes +Mor13v 3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes +Mor14v 3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes +Mor15v 3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes +Mor16v 3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes +Mor17v 3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes +Mor18v 3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes +Mor19v 3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes +Mor20v 3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes +Mor21v 3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes +Mor22v 3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes +Mor23v 3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes +Mor24v 3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes +Mor25v 3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes +Mor26v 3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes +Mor27v 3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes +Mor28v 3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes +Mor29v 3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes +Mor30v 3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes +Mor31v 3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes +Mor32v 3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes +Mor01e 3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities +Mor02e 3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities +Mor03e 3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities +Mor04e 3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities +Mor05e 3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities +Mor06e 3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities +Mor07e 3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities +Mor08e 3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities +Mor09e 3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities +Mor10e 3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities +Mor11e 3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities +Mor12e 3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities +Mor13e 3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities +Mor14e 3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities +Mor15e 3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities +Mor16e 3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities +Mor17e 3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities +Mor18e 3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities +Mor19e 3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities +Mor20e 3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities +Mor21e 3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities +Mor22e 3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities +Mor23e 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities +Mor24e 3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities +Mor25e 3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities +Mor26e 3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities +Mor27e 3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities +Mor28e 3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities +Mor29e 3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities +Mor30e 3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities +Mor31e 3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities +Mor32e 3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities +Mor01p 3D-MoRSE - signal 01 / weighted by atomic polarizabilities +Mor02p 3D-MoRSE - signal 02 / weighted by atomic polarizabilities +Mor03p 3D-MoRSE - signal 03 / weighted by atomic polarizabilities +Mor04p 3D-MoRSE - signal 04 / weighted by atomic polarizabilities +Mor05p 3D-MoRSE - signal 05 / weighted by atomic polarizabilities +Mor06p 3D-MoRSE - signal 06 / weighted by atomic polarizabilities +Mor07p 3D-MoRSE - signal 07 / weighted by atomic polarizabilities +Mor08p 3D-MoRSE - signal 08 / weighted by atomic polarizabilities +Mor09p 3D-MoRSE - signal 09 / weighted by atomic polarizabilities +Mor10p 3D-MoRSE - signal 10 / weighted by atomic polarizabilities +Mor11p 3D-MoRSE - signal 11 / weighted by atomic polarizabilities +Mor12p 3D-MoRSE - signal 12 / weighted by atomic polarizabilities +Mor13p 3D-MoRSE - signal 13 / weighted by atomic polarizabilities +Mor14p 3D-MoRSE - signal 14 / weighted by atomic polarizabilities +Mor15p 3D-MoRSE - signal 15 / weighted by atomic polarizabilities +Mor16p 3D-MoRSE - signal 16 / weighted by atomic polarizabilities +Mor17p 3D-MoRSE - signal 17 / weighted by atomic polarizabilities +Mor18p 3D-MoRSE - signal 18 / weighted by atomic polarizabilities +Mor19p 3D-MoRSE - signal 19 / weighted by atomic polarizabilities +Mor20p 3D-MoRSE - signal 20 / weighted by atomic polarizabilities +Mor21p 3D-MoRSE - signal 21 / weighted by atomic polarizabilities +Mor22p 3D-MoRSE - signal 22 / weighted by atomic polarizabilities +Mor23p 3D-MoRSE - signal 23 / weighted by atomic polarizabilities +Mor24p 3D-MoRSE - signal 24 / weighted by atomic polarizabilities +Mor25p 3D-MoRSE - signal 25 / weighted by atomic polarizabilities +Mor26p 3D-MoRSE - signal 26 / weighted by atomic polarizabilities +Mor27p 3D-MoRSE - signal 27 / weighted by atomic polarizabilities +Mor28p 3D-MoRSE - signal 28 / weighted by atomic polarizabilities +Mor29p 3D-MoRSE - signal 29 / weighted by atomic polarizabilities +Mor30p 3D-MoRSE - signal 30 / weighted by atomic polarizabilities +Mor31p 3D-MoRSE - signal 31 / weighted by atomic polarizabilities +Mor32p 3D-MoRSE - signal 32 / weighted by atomic polarizabilities +L1u 1st component size directional WHIM index / unweighted +L2u 2nd component size directional WHIM index / unweighted +L3u 3rd component size directional WHIM index / unweighted +P1u 1st component shape directional WHIM index / unweighted +P2u 2nd component shape directional WHIM index / unweighted +G1u 1st component symmetry directional WHIM index / unweighted +G2u 2st component symmetry directional WHIM index / unweighted +G3u 3st component symmetry directional WHIM index / unweighted +E1u 1st component accessibility directional WHIM index / unweighted +E2u 2nd component accessibility directional WHIM index / unweighted +E3u 3rd component accessibility directional WHIM index / unweighted +L1m 1st component size directional WHIM index / weighted by atomic masses +L2m 2nd component size directional WHIM index / weighted by atomic masses +L3m 3rd component size directional WHIM index / weighted by atomic masses +P1m 1st component shape directional WHIM index / weighted by atomic masses +P2m 2nd component shape directional WHIM index / weighted by atomic masses +G1m 1st component symmetry directional WHIM index / weighted by atomic masses +G2m 2st component symmetry directional WHIM index / weighted by atomic masses +G3m 3st component symmetry directional WHIM index / weighted by atomic masses +E1m 1st component accessibility directional WHIM index / weighted by atomic masses +E2m 2nd component accessibility directional WHIM index / weighted by atomic masses +E3m 3rd component accessibility directional WHIM index / weighted by atomic masses +L1v 1st component size directional WHIM index / weighted by atomic van der Waals volumes +L2v 2nd component size directional WHIM index / weighted by atomic van der Waals volumes +L3v 3rd component size directional WHIM index / weighted by atomic van der Waals volumes +P1v 1st component shape directional WHIM index / weighted by atomic van der Waals volumes +P2v 2nd component shape directional WHIM index / weighted by atomic van der Waals volumes +G1v 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes +G2v 2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes +G3v 3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes +E1v 1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes +E2v 2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes +E3v 3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes +L1e 1st component size directional WHIM index / weighted by atomic Sanderson electronegativities +L2e 2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities +L3e 3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities +P1e 1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities +P2e 2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities +G1e 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities +G2e 2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities +G3e 3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities +E1e 1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities +E2e 2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities +E3e 3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities +L1p 1st component size directional WHIM index / weighted by atomic polarizabilities +L2p 2nd component size directional WHIM index / weighted by atomic polarizabilities +L3p 3rd component size directional WHIM index / weighted by atomic polarizabilities +P1p 1st component shape directional WHIM index / weighted by atomic polarizabilities +P2p 2nd component shape directional WHIM index / weighted by atomic polarizabilities +G1p 1st component symmetry directional WHIM index / weighted by atomic polarizabilities +G2p 2st component symmetry directional WHIM index / weighted by atomic polarizabilities +G3p 3st component symmetry directional WHIM index / weighted by atomic polarizabilities +E1p 1st component accessibility directional WHIM index / weighted by atomic polarizabilities +E2p 2nd component accessibility directional WHIM index / weighted by atomic polarizabilities +E3p 3rd component accessibility directional WHIM index / weighted by atomic polarizabilities +L1s 1st component size directional WHIM index / weighted by atomic electrotopological states +L2s 2nd component size directional WHIM index / weighted by atomic electrotopological states +L3s 3rd component size directional WHIM index / weighted by atomic electrotopological states +P1s 1st component shape directional WHIM index / weighted by atomic electrotopological states +P2s 2nd component shape directional WHIM index / weighted by atomic electrotopological states +G1s 1st component symmetry directional WHIM index / weighted by atomic electrotopological states +G2s 2st component symmetry directional WHIM index / weighted by atomic electrotopological states +G3s 3st component symmetry directional WHIM index / weighted by atomic electrotopological states +E1s 1st component accessibility directional WHIM index / weighted by atomic electrotopological states +E2s 2nd component accessibility directional WHIM index / weighted by atomic electrotopological states +E3s 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states +Tu T total size index / unweighted +Tm T total size index / weighted by atomic masses +Tv T total size index / weighted by atomic van der Waals volumes +Te T total size index / weighted by atomic Sanderson electronegativities +Tp T total size index / weighted by atomic polarizabilities +Ts T total size index / weighted by atomic electrotopological states +Au A total size index / unweighted +Am A total size index / weighted by atomic masses +Av A total size index / weighted by atomic van der Waals volumes +Ae A total size index / weighted by atomic Sanderson electronegativities +Ap A total size index / weighted by atomic polarizabilities +As A total size index / weighted by atomic electrotopological states +Gu G total symmetry index / unweighted +Gm G total symmetry index / weighted by atomic masses +Gs G total symmetry index / weighted by atomic electrotopological states +Ku K global shape index / unweighted +Km K global shape index / weighted by atomic masses +Kv K global shape index / weighted by atomic van der Waals volumes +Ke K global shape index / weighted by atomic Sanderson electronegativities +Kp K global shape index / weighted by atomic polarizabilities +Ks K global shape index / weighted by atomic electrotopological states +Du D total accessibility index / unweighted +Dm D total accessibility index / weighted by atomic masses +Dv D total accessibility index / weighted by atomic van der Waals volumes +De D total accessibility index / weighted by atomic Sanderson electronegativities +Dp D total accessibility index / weighted by atomic polarizabilities +Ds D total accessibility index / weighted by atomic electrotopological states +Vu V total size index / unweighted +Vm V total size index / weighted by atomic masses +Vv V total size index / weighted by atomic van der Waals volumes +Ve V total size index / weighted by atomic Sanderson electronegativities +Vp V total size index / weighted by atomic polarizabilities +Vs V total size index / weighted by atomic electrotopological states +ITH total information content on the leverage equality +ISH standardized information content on the leverage equality +HIC mean information content on the leverage magnitude +HGM geometric mean on the leverage magnitude +H0u H autocorrelation of lag 0 / unweighted +H1u H autocorrelation of lag 1 / unweighted +H2u H autocorrelation of lag 2 / unweighted +H3u H autocorrelation of lag 3 / unweighted +H4u H autocorrelation of lag 4 / unweighted +H5u H autocorrelation of lag 5 / unweighted +H6u H autocorrelation of lag 6 / unweighted +H7u H autocorrelation of lag 7 / unweighted +H8u H autocorrelation of lag 8 / unweighted +HTu H total index / unweighted +HATS0u leverage-weighted autocorrelation of lag 0 / unweighted +HATS1u leverage-weighted autocorrelation of lag 1 / unweighted +HATS2u leverage-weighted autocorrelation of lag 2 / unweighted +HATS3u leverage-weighted autocorrelation of lag 3 / unweighted +HATS4u leverage-weighted autocorrelation of lag 4 / unweighted +HATS5u leverage-weighted autocorrelation of lag 5 / unweighted +HATS6u leverage-weighted autocorrelation of lag 6 / unweighted +HATS7u leverage-weighted autocorrelation of lag 7 / unweighted +HATS8u leverage-weighted autocorrelation of lag 8 / unweighted +HATSu leverage-weighted total index / unweighted +H0m H autocorrelation of lag 0 / weighted by atomic masses +H1m H autocorrelation of lag 1 / weighted by atomic masses +H2m H autocorrelation of lag 2 / weighted by atomic masses +H3m H autocorrelation of lag 3 / weighted by atomic masses +H4m H autocorrelation of lag 4 / weighted by atomic masses +H5m H autocorrelation of lag 5 / weighted by atomic masses +H6m H autocorrelation of lag 6 / weighted by atomic masses +H7m H autocorrelation of lag 7 / weighted by atomic masses +H8m H autocorrelation of lag 8 / weighted by atomic masses +HTm H total index / weighted by atomic masses +HATS0m leverage-weighted autocorrelation of lag 0 / weighted by atomic masses +HATS1m leverage-weighted autocorrelation of lag 1 / weighted by atomic masses +HATS2m leverage-weighted autocorrelation of lag 2 / weighted by atomic masses +HATS3m leverage-weighted autocorrelation of lag 3 / weighted by atomic masses +HATS4m leverage-weighted autocorrelation of lag 4 / weighted by atomic masses +HATS5m leverage-weighted autocorrelation of lag 5 / weighted by atomic masses +HATS6m leverage-weighted autocorrelation of lag 6 / weighted by atomic masses +HATS7m leverage-weighted autocorrelation of lag 7 / weighted by atomic masses +HATS8m leverage-weighted autocorrelation of lag 8 / weighted by atomic masses +HATSm leverage-weighted total index / weighted by atomic masses +H0v H autocorrelation of lag 0 / weighted by atomic van der Waals volumes +H1v H autocorrelation of lag 1 / weighted by atomic van der Waals volumes +H2v H autocorrelation of lag 2 / weighted by atomic van der Waals volumes +H3v H autocorrelation of lag 3 / weighted by atomic van der Waals volumes +H4v H autocorrelation of lag 4 / weighted by atomic van der Waals volumes +H5v H autocorrelation of lag 5 / weighted by atomic van der Waals volumes +H6v H autocorrelation of lag 6 / weighted by atomic van der Waals volumes +H7v H autocorrelation of lag 7 / weighted by atomic van der Waals volumes +H8v H autocorrelation of lag 8 / weighted by atomic van der Waals volumes +HTv H total index / weighted by atomic van der Waals volumes +HATS0v leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes +HATS1v leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes +HATS2v leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes +HATS3v leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes +HATS4v leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes +HATS5v leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes +HATS6v leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes +HATS7v leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes +HATS8v leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes +HATSv leverage-weighted total index / weighted by atomic van der Waals volumes +H0e H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities +H1e H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities +H2e H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities +H3e H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities +H4e H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities +H5e H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities +H6e H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities +H7e H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities +H8e H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities +HTe H total index / weighted by atomic Sanderson electronegativities +HATS0e leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities +HATS1e leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities +HATS2e leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities +HATS3e leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities +HATS4e leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities +HATS5e leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities +HATS6e leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities +HATS7e leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities +HATS8e leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities +HATSe leverage-weighted total index / weighted by atomic Sanderson electronegativities +H0p H autocorrelation of lag 0 / weighted by atomic polarizabilities +H1p H autocorrelation of lag 1 / weighted by atomic polarizabilities +H2p H autocorrelation of lag 2 / weighted by atomic polarizabilities +H3p H autocorrelation of lag 3 / weighted by atomic polarizabilities +H4p H autocorrelation of lag 4 / weighted by atomic polarizabilities +H5p H autocorrelation of lag 5 / weighted by atomic polarizabilities +H6p H autocorrelation of lag 6 / weighted by atomic polarizabilities +H7p H autocorrelation of lag 7 / weighted by atomic polarizabilities +H8p H autocorrelation of lag 8 / weighted by atomic polarizabilities +HTp H total index / weighted by atomic polarizabilities +HATS0p leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities +HATS1p leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities +HATS2p leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities +HATS3p leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities +HATS4p leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities +HATS5p leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities +HATS6p leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities +HATS7p leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities +HATS8p leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities +HATSp leverage-weighted total index / weighted by atomic polarizabilities +RCON Randic-type R matrix connectivity +RARS R matrix average row sum +REIG first eigenvalue of the R matrix +R1u R autocorrelation of lag 1 / unweighted +R2u R autocorrelation of lag 2 / unweighted +R3u R autocorrelation of lag 3 / unweighted +R4u R autocorrelation of lag 4 / unweighted +R5u R autocorrelation of lag 5 / unweighted +R6u R autocorrelation of lag 6 / unweighted +R7u R autocorrelation of lag 7 / unweighted +R8u R autocorrelation of lag 8 / unweighted +RTu R total index / unweighted +R1u+ R maximal autocorrelation of lag 1 / unweighted +R2u+ R maximal autocorrelation of lag 2 / unweighted +R3u+ R maximal autocorrelation of lag 3 / unweighted +R4u+ R maximal autocorrelation of lag 4 / unweighted +R5u+ R maximal autocorrelation of lag 5 / unweighted +R6u+ R maximal autocorrelation of lag 6 / unweighted +R7u+ R maximal autocorrelation of lag 7 / unweighted +R8u+ R maximal autocorrelation of lag 8 / unweighted +RTu+ R maximal index / unweighted +R1m R autocorrelation of lag 1 / weighted by atomic masses +R2m R autocorrelation of lag 2 / weighted by atomic masses +R3m R autocorrelation of lag 3 / weighted by atomic masses +R4m R autocorrelation of lag 4 / weighted by atomic masses +R5m R autocorrelation of lag 5 / weighted by atomic masses +R6m R autocorrelation of lag 6 / weighted by atomic masses +R7m R autocorrelation of lag 7 / weighted by atomic masses +R8m R autocorrelation of lag 8 / weighted by atomic masses +RTm R total index / weighted by atomic masses +R1m+ R maximal autocorrelation of lag 1 / weighted by atomic masses +R2m+ R maximal autocorrelation of lag 2 / weighted by atomic masses +R3m+ R maximal autocorrelation of lag 3 / weighted by atomic masses +R4m+ R maximal autocorrelation of lag 4 / weighted by atomic masses +R5m+ R maximal autocorrelation of lag 5 / weighted by atomic masses +R6m+ R maximal autocorrelation of lag 6 / weighted by atomic masses +R7m+ R maximal autocorrelation of lag 7 / weighted by atomic masses +R8m+ R maximal autocorrelation of lag 8 / weighted by atomic masses +RTm+ R maximal index / weighted by atomic masses +R1v R autocorrelation of lag 1 / weighted by atomic van der Waals volumes +R2v R autocorrelation of lag 2 / weighted by atomic van der Waals volumes +R3v R autocorrelation of lag 3 / weighted by atomic van der Waals volumes +R4v R autocorrelation of lag 4 / weighted by atomic van der Waals volumes +R5v R autocorrelation of lag 5 / weighted by atomic van der Waals volumes +R6v R autocorrelation of lag 6 / weighted by atomic van der Waals volumes +R7v R autocorrelation of lag 7 / weighted by atomic van der Waals volumes +R8v R autocorrelation of lag 8 / weighted by atomic van der Waals volumes +RTv R total index / weighted by atomic van der Waals volumes +R1v+ R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes +R2v+ R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes +R3v+ R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes +R4v+ R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes +R5v+ R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes +R6v+ R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes +R7v+ R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes +R8v+ R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes +RTv+ R maximal index / weighted by atomic van der Waals volumes +R1e R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities +R2e R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities +R3e R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities +R4e R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities +R5e R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities +R6e R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities +R7e R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities +R8e R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities +RTe R total index / weighted by atomic Sanderson electronegativities +R1e+ R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities +R2e+ R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities +R3e+ R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities +R4e+ R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities +R5e+ R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities +R6e+ R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities +R7e+ R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities +R8e+ R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities +RTe+ R maximal index / weighted by atomic Sanderson electronegativities +R1p R autocorrelation of lag 1 / weighted by atomic polarizabilities +R2p R autocorrelation of lag 2 / weighted by atomic polarizabilities +R3p R autocorrelation of lag 3 / weighted by atomic polarizabilities +R4p R autocorrelation of lag 4 / weighted by atomic polarizabilities +R5p R autocorrelation of lag 5 / weighted by atomic polarizabilities +R6p R autocorrelation of lag 6 / weighted by atomic polarizabilities +R7p R autocorrelation of lag 7 / weighted by atomic polarizabilities +R8p R autocorrelation of lag 8 / weighted by atomic polarizabilities +RTp R total index / weighted by atomic polarizabilities +R1p+ R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities +R2p+ R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities +R3p+ R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities +R4p+ R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities +R5p+ R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities +R6p+ R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities +R7p+ R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities +R8p+ R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities +RTp+ R maximal index / weighted by atomic polarizabilities +nCp number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) +nCs number of total secondary C(sp3) Y = H or any heteroatom +nCt number of total tertiary C(sp3) Y = H or any heteroatom +nCq number of total quaternary C(sp3) +nCrs number of ring secondary C(sp3) Y = H or any heteroatom +nCrt number of ring tertiary C(sp3) Y = H or any heteroatom +nCrq number of ring quaternary C(sp3) +nCar number of aromatic C(sp2) +nCbH number of unsubstituted benzene C(sp2) +nCb– number of substituted benzene C(sp2) Y = carbon or any heteroatom +nCconj number of non-aromatic conjugated C(sp2) +nR=Cp number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) +nR=Cs number of aliphatic secondary C(sp2) Y = H or any heteroatom +nR=Ct number of aliphatic tertiary C(sp2) +n=C= number of allenes groups +nR#CH/X number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) +nR#C– number of non-terminal C(sp) Y = C or any non-terminal heteroatom +nROCN number of cyanates (aliphatic) +nArOCN number of cyanates (aromatic) +nRNCO number of isocyanates (aliphatic) +nArNCO number of isocyanates (aromatic) +nRSCN number of thiocyanates (aliphatic) +nArSCN number of thiocyanates (aromatic) +nRNCS number of isothiocyanates (aliphatic) +nArNCS number of isothiocyanates (aromatic) +nRCOOH number of carboxylic acids (aliphatic) +nArCOOH number of carboxylic acids (aromatic) +nRCOOR number of esters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C +nArCOOR number of esters (aromatic) Y = Al or Ar +nRCONH2 number of primary amides (aliphatic) Al = H or aliphatic group linked through C +nArCONH2 number of primary amides (aromatic) +nRCONHR number of secondary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C +nArCONHR number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O) +nRCONR2 number of tertiary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C +nArCONR2 number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O) +nROCON number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom +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 +nRCOX number of acyl halogenides (aliphatic) +nArCOX number of acyl halogenides (aromatic) +nRCSOH number of thioacids (aliphatic) +nArCSOH number of thioacids (aromatic) +nRCSSH number of dithioacids (aliphatic) +nArCSSH number of dithioacids (aromatic) +nRCOSR number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C +nArCOSR number of thioesters (aromatic) +nRCSSR number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C +nArCSSR number of dithioesters (aromatic) Y = Ar or Al (not H) +nRCHO number of aldehydes (aliphatic) +nArCHO number of aldehydes (aromatic) +nRCO number of ketones (aliphatic) +nArCO number of ketones (aromatic) Y = Al or Ar +nCONN number of urea (-thio) derivatives Y = O or S +nC=O(OR)2 number of carbonate (-thio) derivatives Y = O or S +nN=C-N< number of amidine derivatives Y = C or H +nC(=N)N2 number of guanidine derivatives +nRC=N number of imines (aliphatic) Y = H,C or N (two-connected) Al = H or aliphatic group linked through C +nArC=N number of imines (aromatic) Y = H,C or N (two-connected) +nRCNO number of oximes (aliphatic) Y = H, Ar or Al +nArCNO number of oximes (aromatic) Y = H, Ar or Al +nRNH2 number of primary amines (aliphatic) Al = aliphatic group linked through C (not C = O) +nArNH2 number of primary amines (aromatic) +nRNHR number of secondary amines (aliphatic) Al = aliphatic group linked through C (not C = O) +nArNHR number of secondary amines (aromatic) Y = Ar or Al (not C = O) +nRNR2 number of tertiary amines (aliphatic) Al = aliphatic group linked through C (not C = O) +nArNR2 number of tertiary amines (aromatic) Y = Ar or Al (not C = O) +nN-N number of N hydrazines Y = C or H +nN=N number of N azo-derivatives Y = C or H +nRCN number of nitriles (aliphatic) +nArCN number of nitriles (aromatic) +nN+ number of positive charged N +nNq number of quaternary N +nRNHO number of hydroxylamines (aliphatic) Y = H, Al or Ar +nArNHO number of hydroxylamines (aromatic) Y = H, Al or Ar +nRNNOx number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C +nArNNOx number of N-nitroso groups (aromatic) Y = H, Al or Ar +nRNO number of nitroso groups (aliphatic) +nArNO number of nitroso groups (aromatic) +nRNO2 number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon +nArNO2 number of nitro groups (aromatic) Al = aromatic group linked through carbon +nN(CO)2 number of imides (thio-) Y = H or C Y1 = O or S +nC=N-N< number of hydrazones Y = C or H +nROH number of hydroxyl groups Al = aliphatic group linked through any atom +nArOH number of aromatic hydroxyls Ar = aromatic group linked through any atom +nOHp number of primary alcohols +nOHs number of secondary alcohols +nOHt number of tertiary alcohols +nROR number of ethers (aliphatic) Al = aliphatic group linked through C (not C = O, not C # N) +nArOR number of ethers (aromatic) Y = Ar or Al (not C = O, not C # N) +nROX number of hypohalogenides (aliphatic) +nArOX number of hypohalogenides (aromatic) +nO(C=O)2 number of anhydrides (thio-) Y = O or S +nH2O number of water molecules +nSH number of thiols +nC=S number of thioketones +nRSR number of sulfides +nRSSR number of disulfides +nSO number of sulfoxides +nS(=O)2 number of sulfones +nSOH number of sulfenic (thio-) acids Y = O or S +nSOOH number of sulfinic (thio-/dithio-)acids Y = O or S +nSO2OH number of sulfonic (thio-/dithio-) acids Y = O or S +nSO3OH number of sulfuric (thio-/dithio-) acids Y = O or S +nSO2 number of sulfites (thio-/ dithio-) Y = O or S +nSO3 number of sulfonates (thio- / dithio-) Y = O or S +nSO4 number of sulfates (thio- / dithio-) Y = O or S +nSO2N number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-) +nPO3 number of phosphites / thiophosphites Y = O or S +nPO4 number of phosphates / thiophosphates Y = O or S +nPR3 number of phosphanes Y = H, C, halogens +nP(=O)O2R number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens +nP(=O)R3/nPR5 number of phosphoranes / thiophosphoranes Y = O or S +nCH2RX number of CH2RX +nCHR2X number of CHR2X +nCR3X number of CR3X +nR=CHX number of R=CHX +nR=CRX number of R=CRX +nR#CX number of R#CX +nCHRX2 number of CHRX2 +nCR2X2 number of CR2X2 +nR=CX2 number of R=CX2 +nCRX3 number of CRX3 +nArX number of X on aromatic ring +nCXr number of X on ring C(sp3) +nCXr= number of X on ring C(sp2) +nCconjX number of X on exo-conjugated C +nAziridines number of Aziridines +nOxiranes number of Oxiranes +nThiranes number of Thiranes +nAzetidines number of Azetidines +nOxetanes number of Oxetanes +nThioethanes number of Thioethanes +nBeta-Lactams number of Beta-Lactams +nPyrrolidines number of Pyrrolidines +nOxolanes number of Oxolanes +nth-Thiophenes number of tetrahydro-Thiophenes +nPyrroles number of Pyrroles +nPyrazoles number of Pyrazoles +nImidazoles number of Imidazoles +nFuranes number of Furanes +nThiophenes number of Thiophenes +nOxazoles number of Oxazoles +nIsoxazoles number of Isoxazoles +nThiazoles number of Thiazoles +nIsothiazoles number of Isothiazoles +nTriazoles number of Triazoles +nPyridines number of Pyridines +nPyridazines number of Pyridazines +nPyrimidines number of Pyrimidines +nPyrazines number of Pyrazines +n135-Triazines number of 135-Triazines +n124-Triazines number of 124-Triazines +nHDon number of donor atoms for H-bonds (N and O) +nHAcc number of acceptor atoms for H-bonds (N, O, F) +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. +C-001 CH3R / CH4 +C-002 CH2R2 +C-003 CHR3 +C-004 CR4 +C-005 CH3X +C-006 CH2RX +C-007 CH2X2 +C-008 CHR2X +C-009 CHRX2 +C-010 CHX3 +C-011 CR3X +C-012 CR2X2 +C-013 CRX3 +C-014 CX4 +C-015 =CH2 +C-016 =CHR +C-017 =CR2 +C-018 =CHX +C-019 =CRX +C-020 =CX2 +C-021 #CH +C-022 #CR / R=C=R +C-023 #CX +C-024 R--CH--R +C-025 R--CR--R +C-026 R--CX--R +C-027 R--CH--X +C-028 R--CR--X +C-029 R--CX--X +C-030 X--CH--X +C-031 X--CR--X +C-032 X--CX--X +C-033 R--CH..X +C-034 R--CR..X +C-035 R--CX..X +C-036 Al-CH=X +C-037 Ar-CH=X +C-038 Al-C(=X)-Al +C-039 Ar-C(=X)-R +C-040 R-C(=X)-X / R-C#X / X=C=X +C-041 X-C(=X)-X +C-042 X--CH..X +C-043 X--CR..X +C-044 X--CX..X +U-045 undefined +H-046 Ha attached to C0(sp3) no X attached to next C +H-047 Ha attached to C1(sp3) / C0(sp2) +H-048 Ha attached to C2(sp3) / C1(sp2) / C0(sp) +H-049 Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) +H-050 H attached to heteroatom +H-051 H attached to alpha-Cb +H-052 Ha attached to C0(sp3) with 1X attached to next C +H-053 Ha attached to C0(sp3) with 2X attached to next C +H-054 Ha attached to C0(sp3) with 3X attached to next C +H-055 Ha attached to C0(sp3) with 4X attached to next C +O-056 alcohol +O-057 phenol / enol / carboxyl OH +O-058 =O +O-059 Al-O-Al +O-060 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X +O-061 O-- c +O-062 O- (negatively charged) +O-063 R-O-O-R +Se-064 Any-Se-Any +Se-065 =Se +N-066 Al-NH2 +N-067 Al2-NH +N-068 Al3-N +N-069 Ar-NH2 / X-NH2 +N-070 Ar-NH-Al +N-071 Ar-NAl2 +N-072 RCO-N< / >N-X=X +N-073 Ar2NH / Ar3N / Ar2N-Al / R..N..Rd +N-074 R#N / R=N- +N-075 R--N--Re / R--N--X +N-076 Ar-NO2 / R--N(--R)--Of / RO-NO +N-077 Al-NO2 +N-078 Ar-N=X / X-N=X +N-079 N+ (positively charged) +U-080 undefined +F-081 Fa attached to C1(sp3) +F-082 Fa attached to C2(sp3) +F-083 Fa attached to C3(sp3) +F-084 Fa attached to C1(sp2) +F-085 Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X +Cl-086 Cla attached to C1(sp3) +Cl-087 Cla attached to C2(sp3) +Cl-088 Cla attached to C3(sp3) +Cl-089 Cla attached to C1(sp2) +Cl-090 Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X +Br-091 Bra attached to C1(sp3) +Br-092 Bra attached to C2(sp3) +Br-093 Bra attached to C3(sp3) +Br-094 Bra attached to C1(sp2) +Br-095 Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X +I-096 Ia attached to C1(sp3) +I-097 Ia attached to C2(sp3) +I-098 Ia attached to C3(sp3) +I-099 Ia attached to C1(sp2) +I-100 Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X +F-101 fluoride ion +Cl-102 chloride ion +Br-103 bromide ion +I-104 iodide ion +U-105 undefined +S-106 R-SH +S-107 R2S / RS-SR +S-108 R=S +S-109 R-SO-R +S-110 R-SO2-R +Si-111 >Si< +B-112 >B- as in boranes +U-113 undefined +U-114 undefined +P-115 P ylids +P-116 R3-P=X +P-117 X3-P=X (phosphate) +P-118 PX3 (phosphite) +P-119 PR3 (phosphine) +P-120 C-P(X)2=X (phosphonate) +qpmax maximum positive charge +qnmax maximum negative charge +Qpos total positive charge +Qneg total negative charge +Qtot total absolute charge (electronic charge index - ECI) +Qmean mean absolute charge (charge polarization) +Q2 total squared charge +RPCG relative positive charge +RNCG relative negative charge +SPP submolecular polarity parameter +TE1 topological electronic descriptor +TE2 topological electronic descriptor (bond resctricted) +PCWTe partial charge weighted topological electronic descriptor +LDI local dipole index +Ui unsaturation index +Hy hydrophilic factor +AMR molar refractivity +TPSA(NO) topological polar surface area using N, O polar contributions +TPSA(tot) topological polar surface area using N, O, S, P polar contributions +MLogP Moriguchi octanol-water partition coefficient +MLOGP2 Squared Moriguchi octanol-water partition coeff. (logP^2) +ALOGP Ghose-Crippen octanol-water partition coeff. (logP) +ALOGP2 Squared Ghose-Crippen octanol-water partition coeff. (logP^2) +LAI Lipinski alert index +GVWAI-80 Ghose-Viswanadhan-Wendoloski drug-like index at 80% +GVWAI-50 Ghose-Viswanadhan-Wendoloski drug-like index at 50% +Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% +Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% +Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% +Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% +Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% +Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% +Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% +Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% +Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% +Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% +Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% +Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% +Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% +Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% +BLTF96 Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l) +BLTD48 Verhaar model of Daphnia base-line toxicity for Daphnia (48h) from MLOGP (mmol/l) +BLTA96 Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l) +B01[C-C] presence/absence of C-C at topological distance 1 +B01[C-N] presence/absence of C-N at topological distance 1 +B01[C-O] presence/absence of C-O at topological distance 1 +B01[C-S] presence/absence of C-S at topological distance 1 +B01[C-P] presence/absence of C-P at topological distance 1 +B01[C-F] presence/absence of C-F at topological distance 1 +B01[C-Cl] presence/absence of C-Cl at topological distance 1 +B01[C-Br] presence/absence of C-Br at topological distance 1 +B01[C-I] presence/absence of C-I at topological distance 1 +B01[C-B] presence/absence of C-B at topological distance 1 +B01[C-Si] presence/absence of C-Si at topological distance 1 +B01[C-X] presence/absence of C-X at topological distance 1 +B01[N-N] presence/absence of N-N at topological distance 1 +B01[N-O] presence/absence of N-O at topological distance 1 +......... .......................................................... +B10[Si-X] presence/absence of Si-X at topological distance 10 +B10[X-X] presence/absence of X-X at topological distance 10 +F01[C-C] frequency of C-C at topological distance 1 +F01[C-N] frequency of C-N at topological distance 1 +F01[C-O] frequency of C-O at topological distance 1 +F01[C-S] frequency of C-S at topological distance 1 +F01[C-P] frequency of C-P at topological distance 1 +F01[C-F] frequency of C-F at topological distance 1 +F01[C-Cl] frequency of C-Cl at topological distance 1 +F01[C-Br] frequency of C-Br at topological distance 1 +F01[C-I] frequency of C-I at topological distance 1 +F01[C-B] frequency of C-B at topological distance 1 +F01[C-Si] frequency of C-Si at topological distance 1 +F01[C-X] frequency of C-X at topological distance 1 +F01[N-N] frequency of N-N at topological distance 1 +F01[N-O] frequency of N-O at topological distance 1 +......... .......................................................... +F10[Si-X] frequency of Si-X at topological distance 10 +F10[X-X] frequency of X-X at topological distance 10