[Open Babel] RE: OpenBabel-discuss digest, Vol 1 #613 - 6 msgs

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[Open Babel] RE: OpenBabel-discuss digest, Vol 1 #613 - 6 msgs

drc-2
Hi,

A few SMARTS patterns that I have used that might be added to patterns.txt

[a] aryl
[!#6;$([N,O,S,F,Cl,Br,I,P])] heteroatom
[!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])] HBA
[$([N,O;!H0]),$(N(C)(C)C)] HBD
[R] Ring
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])] carboxylic acid
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])] ester
[$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])] nitro
[$([C;$(C#[N;D1])])] nitrile
[$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])] aniline
[$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])] urea

Chris



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