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