1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
|
// Copyright (C) 2003 Rational Discovery LLC
// NOTE: larger functional groups should come before smaller ones involving the
// the first atom in the SMARTS query is not part of the group itself
// Code SMARTS Notes
//--------------------------------------------------
// O containing
-C(=O)O *-C(=O)[O;H1,-] carboxylic acids
-O *-[O;H1,-] alcohols
=O *=O aldehydes
//--------------------------------------------------
// Nitrogen containing
-N(=O)O *-[N;D3](=O)O nitro
-N=O *-N=[O;X1] nitroso
-N-O *-N=[O;X1] nitroso
=N-O *=N-[O;H1,-] oximes
=NC *=N-[C;D1] Imines
-N=C *N=[C;D1] Imines
-N *-[N;H2,H1&-1,-2] amines
=N *=[N;H,-1] ???
#N *#[N;X1] nitriles
//--------------------------------------------------
// S containing
-S *-[S;H1,-] thiols
=S *=S thiocarbonyls
//--------------------------------------------------
-X *-[#9,#17,#35,#53] halogens
|
