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add amide bond test

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This commit is contained in:
Greg Landrum
2011-12-04 05:29:35 +00:00
parent c807c6b064
commit 71b058ddce
1 changed files with 1 additions and 0 deletions
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Code/GraphMol/Descriptors/Lipinski.cpp
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@@ -55,6 +55,7 @@ namespace RDKit{
SMARTSCOUNTFUNC(NumHBD, "[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([n;H1;+0])]","2.0.1" ) ;
SMARTSCOUNTFUNC(NumHBA, "[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),$([O,S;H0;v2]),$([O,S;-]),$([N;v3;!$(N-*=!@[O,N,P,S])]),$([nH0,o,s;+0])]","2.0.1") ;
SMARTSCOUNTFUNC(NumHeteroatoms,"[!#6;!#1]","1.0.1") ;
SMARTSCOUNTFUNC(NumAmideBonds,"C(=[O;!R])N","1.0.0") ;
const std::string NumRingsVersion="1.0.1";
unsigned int calcNumRings(const ROMol &mol){