| 1 |
tim |
760 |
#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 |
|
|
# # |
| 17 |
|
|
# INCOMPLETE!! Really only useful to test the fingerprint FP3 # |
| 18 |
|
|
############################################################################## |
| 19 |
|
|
[+] 1 |
| 20 |
|
|
[-] 2 |
| 21 |
|
|
[#6][CX3](=O) 3 aldehyde or ketone |
| 22 |
|
|
[CX3H1](=O)[#6] 4 aldehyde |
| 23 |
|
|
[#6][CX3](=O)[#6] 5 ketone |
| 24 |
|
|
[#6][CX3](=S) 6 thioaldehyde or thioketone |
| 25 |
|
|
[CX3H1](=S) 7 thioaldehyde |
| 26 |
|
|
[#6]C(=[S])[#6] 8 thioketone |
| 27 |
|
|
[CX3]=N([#6,#1])[#6,#1] 9 imine |
| 28 |
|
|
[#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1] 10 hydrazone |
| 29 |
|
|
[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1] 11 semicarbazone |
| 30 |
|
|
[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1] 12 thiosemicarbazone |
| 31 |
|
|
[#6,#1]C([#6,#1])=[N][OH] 13 oxime |
| 32 |
|
|
[#6,#1]C([#6,#1])=[N][O][#6] 14 oxime ether |
| 33 |
|
|
[CX3]=C=O 15 ketene |
| 34 |
|
|
[CX3]=C=O 16 keten acetyl derivative*** |
| 35 |
|
|
[#6,#1]C([#6,#1])([OH])([OH]) 17 carbonyl hydrate |
| 36 |
|
|
[#6,#1]C([#6,#1])([OH])(O[#6]) 18 hemiacetal |
| 37 |
|
|
[#6,#1]C([#6,#1])(O[#6])(O[#6]) 19 acetal |
| 38 |
|
|
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(O[#6]) 20 hemiaminal |
| 39 |
|
|
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(N([#6,#1])[#6,#1]) 21 aminal |
| 40 |
|
|
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])([S][#6]) 22 thiohemiaminal |
| 41 |
|
|
[#6,#1]C([#6,#1])([S][#6])([S][#6]) 23 thioacetal |
| 42 |
|
|
[#6,#1]C([#6,#1])=C([#6,#1])N([#6,#1])[#6,#1] 24 enamine |
| 43 |
|
|
[#6,#1]C([#6,#1])=C([#6,#1])[OH] 25 enol |
| 44 |
|
|
[#6,#1]C([#6,#1])=C([#6,#1])O[#6] 26 enol ether |
| 45 |
|
|
[#6][OH] 27 hydroxy compound |
| 46 |
|
|
C[OH] 28 alcohol |
| 47 |
|
|
[#6][CH2][OH] 29 primary alcohol |
| 48 |
|
|
[#6][CH]([#6])[OH] 30 secondary alcohol |
| 49 |
|
|
[#6][C]([#6])([#6])[OH] 31 tertiary alcohol |
| 50 |
|
|
[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[OH] 32 1,2-diol |
| 51 |
|
|
[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[NH2] 33 1,2-aminoalcohol |
| 52 |
|
|
c[OH] 34 phenol |
| 53 |
|
|
[OH]cc[OH] 35 1,2-diphenol |
| 54 |
|
|
[OH]C=C[OH] 36 enediol |
| 55 |
|
|
[#6]O[#6] 37 ether |
| 56 |
|
|
COC 38 dialkyl ether |
| 57 |
|
|
cOC 39 alkylaryl ether |
| 58 |
|
|
cOc 40 diaryl ether |
| 59 |
|
|
[#6]S[#6] 41 thioether |
| 60 |
|
|
[#6]SS[#6] 42 disulfide |
| 61 |
|
|
[#6]OO[#6] 43 peroxide |
| 62 |
|
|
[#6]O[OH] 44 hydroperoxide |
| 63 |
|
|
[a] 200 aryl |
| 64 |
|
|
[!#6;$([N,O,S,F,Cl,Br,I,P])] 201 heteroatom |
| 65 |
|
|
[!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])] 202 HBA |
| 66 |
|
|
[$([N,O;!H0]),$(N(C)(C)C)] 203 HBD |
| 67 |
|
|
[R] 204 Ring |
| 68 |
|
|
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])] 205 carboxylic acid |
| 69 |
|
|
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])] 206 ester |
| 70 |
|
|
[$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])] 207 nitro |
| 71 |
|
|
[$([C;$(C#[N;D1])])] 208 nitrile |
| 72 |
|
|
[$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])] 209 aniline |
| 73 |
|
|
[$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])] 210 urea |
| 74 |
|
|
|
