Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/OpenBabel/patterns.txt @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/OpenBabel/patterns.txt Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,76 @@ +#Comments after SMARTS +############################################################################## +# # +# Open Babel file: patterns.txt # +# # +# Copyright (c) 2005 Chris Morley # +# Part of the Open Babel package, under the GNU General Public License (GPL)# +# # +# Functional groups for molecular fingerprinting based on Checkmol: # +# http://merian.pch.univie.ac.at/~nhaider/cheminf/fgtable.pdf # +# (Numbers 200+ are from Chris Swain) # +# SMARTS Patterns are used by finger3.cpp:PatternFP # +# Format of each line is a SMARTS pattern, then optionally # +# followed by a tab character and a pattern number and/or description # +# (everything after the tab will be ignored by the code) # +# A file of this format needs the same first line as this one. # +# An alternative format, as in SMARTS_InteLigand.txt, can also be used # +# # +# INCOMPLETE!! Really only useful to test the fingerprint FP3 # +############################################################################## +[+] 1 cation +[-] 2 anion +[#6][CX3](=O) 3 aldehyde or ketone +[CX3H1](=O)[#6] 4 aldehyde +[#6][CX3](=O)[#6] 5 ketone +[#6][CX3](=S) 6 thioaldehyde or thioketone +[CX3H1](=S) 7 thioaldehyde +[#6]C(=[S])[#6] 8 thioketone +[CX3]=N([#6,#1])[#6,#1] 9 imine +[#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1] 10 hydrazone +[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1] 11 semicarbazone +[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1] 12 thiosemicarbazone +[#6,#1]C([#6,#1])=[N][OH] 13 oxime +[#6,#1]C([#6,#1])=[N][O][#6] 14 oxime ether +[CX3]=C=O 15 ketene +[CX3]=C=O 16 keten acetyl derivative*** +[#6,#1]C([#6,#1])([OH])([OH]) 17 carbonyl hydrate +[#6,#1]C([#6,#1])([OH])(O[#6]) 18 hemiacetal +[#6,#1]C([#6,#1])(O[#6])(O[#6]) 19 acetal +[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(O[#6]) 20 hemiaminal +[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(N([#6,#1])[#6,#1]) 21 aminal +[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])([S][#6]) 22 thiohemiaminal +[#6,#1]C([#6,#1])([S][#6])([S][#6]) 23 thioacetal +[#6,#1]C([#6,#1])=C([#6,#1])N([#6,#1])[#6,#1] 24 enamine +[#6,#1]C([#6,#1])=C([#6,#1])[OH] 25 enol +[#6,#1]C([#6,#1])=C([#6,#1])O[#6] 26 enol ether +[#6][OH] 27 hydroxy compound +C[OH] 28 alcohol +[#6][CH2][OH] 29 primary alcohol +[#6][CH]([#6])[OH] 30 secondary alcohol +[#6][C]([#6])([#6])[OH] 31 tertiary alcohol +[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[OH] 32 1,2-diol +[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[NH2] 33 1,2-aminoalcohol +c[OH] 34 phenol +[OH]cc[OH] 35 1,2-diphenol +[OH]C=C[OH] 36 enediol +[#6]O[#6] 37 ether +COC 38 dialkyl ether +cOC 39 alkylaryl ether +cOc 40 diaryl ether +[#6]S[#6] 41 thioether +[#6]SS[#6] 42 disulfide +[#6]OO[#6] 43 peroxide +[#6]O[OH] 44 hydroperoxide +[a] 200 aryl +[!#6;$([N,O,S,F,Cl,Br,I,P])] 201 heteroatom +[!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])] 202 HBA +[$([N,O;!H0]),$(N(C)(C)C)] 203 HBD +[R] 204 Ring +[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])] 205 carboxylic acid +[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])] 206 ester +[$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])] 207 nitro +[$([C;$(C#[N;D1])])] 208 nitrile +[$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])] 209 aniline +[$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])] 210 urea +