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comparison CADDSuite-1.0.1/data/OpenBabel/patterns.txt @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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1 #Comments after SMARTS
2 ##############################################################################
3 # #
4 # Open Babel file: patterns.txt #
5 # #
6 # Copyright (c) 2005 Chris Morley #
7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
8 # #
9 # Functional groups for molecular fingerprinting based on Checkmol: #
10 # http://merian.pch.univie.ac.at/~nhaider/cheminf/fgtable.pdf #
11 # (Numbers 200+ are from Chris Swain) #
12 # SMARTS Patterns are used by finger3.cpp:PatternFP #
13 # Format of each line is a SMARTS pattern, then optionally #
14 # followed by a tab character and a pattern number and/or description #
15 # (everything after the tab will be ignored by the code) #
16 # A file of this format needs the same first line as this one. #
17 # An alternative format, as in SMARTS_InteLigand.txt, can also be used #
18 # #
19 # INCOMPLETE!! Really only useful to test the fingerprint FP3 #
20 ##############################################################################
21 [+] 1 cation
22 [-] 2 anion
23 [#6][CX3](=O) 3 aldehyde or ketone
24 [CX3H1](=O)[#6] 4 aldehyde
25 [#6][CX3](=O)[#6] 5 ketone
26 [#6][CX3](=S) 6 thioaldehyde or thioketone
27 [CX3H1](=S) 7 thioaldehyde
28 [#6]C(=[S])[#6] 8 thioketone
29 [CX3]=N([#6,#1])[#6,#1] 9 imine
30 [#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1] 10 hydrazone
31 [#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1] 11 semicarbazone
32 [#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1] 12 thiosemicarbazone
33 [#6,#1]C([#6,#1])=[N][OH] 13 oxime
34 [#6,#1]C([#6,#1])=[N][O][#6] 14 oxime ether
35 [CX3]=C=O 15 ketene
36 [CX3]=C=O 16 keten acetyl derivative***
37 [#6,#1]C([#6,#1])([OH])([OH]) 17 carbonyl hydrate
38 [#6,#1]C([#6,#1])([OH])(O[#6]) 18 hemiacetal
39 [#6,#1]C([#6,#1])(O[#6])(O[#6]) 19 acetal
40 [#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(O[#6]) 20 hemiaminal
41 [#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(N([#6,#1])[#6,#1]) 21 aminal
42 [#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])([S][#6]) 22 thiohemiaminal
43 [#6,#1]C([#6,#1])([S][#6])([S][#6]) 23 thioacetal
44 [#6,#1]C([#6,#1])=C([#6,#1])N([#6,#1])[#6,#1] 24 enamine
45 [#6,#1]C([#6,#1])=C([#6,#1])[OH] 25 enol
46 [#6,#1]C([#6,#1])=C([#6,#1])O[#6] 26 enol ether
47 [#6][OH] 27 hydroxy compound
48 C[OH] 28 alcohol
49 [#6][CH2][OH] 29 primary alcohol
50 [#6][CH]([#6])[OH] 30 secondary alcohol
51 [#6][C]([#6])([#6])[OH] 31 tertiary alcohol
52 [#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[OH] 32 1,2-diol
53 [#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[NH2] 33 1,2-aminoalcohol
54 c[OH] 34 phenol
55 [OH]cc[OH] 35 1,2-diphenol
56 [OH]C=C[OH] 36 enediol
57 [#6]O[#6] 37 ether
58 COC 38 dialkyl ether
59 cOC 39 alkylaryl ether
60 cOc 40 diaryl ether
61 [#6]S[#6] 41 thioether
62 [#6]SS[#6] 42 disulfide
63 [#6]OO[#6] 43 peroxide
64 [#6]O[OH] 44 hydroperoxide
65 [a] 200 aryl
66 [!#6;$([N,O,S,F,Cl,Br,I,P])] 201 heteroatom
67 [!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])] 202 HBA
68 [$([N,O;!H0]),$(N(C)(C)C)] 203 HBD
69 [R] 204 Ring
70 [$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])] 205 carboxylic acid
71 [$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])] 206 ester
72 [$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])] 207 nitro
73 [$([C;$(C#[N;D1])])] 208 nitrile
74 [$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])] 209 aniline
75 [$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])] 210 urea
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