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498eb1ef63
we are no longer templating the descriptor functions and have moved the calculation of the pattern matchers into statics inside the functions themselves. This solves a crashing problem with the cartridge on the mac.
65 lines
2.3 KiB
C++
65 lines
2.3 KiB
C++
// $Id$
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//
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// Copyright (C) 2011 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/Descriptors/MolDescriptors.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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#include <vector>
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#include <string>
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#define SMARTSCOUNTFUNC(nm,pattern,vers) \
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const std::string nm ## Version =vers; \
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unsigned int calc##nm(const RDKit::ROMol &mol){ \
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static ROMOL_SPTR matcher_##nm;\
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if(!matcher_##nm.get()){\
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matcher_##nm.reset(SmartsToMol(pattern));\
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}\
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TEST_ASSERT(matcher_##nm.get()); \
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std::vector< MatchVectType > matches; \
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int res=SubstructMatch(mol,*(matcher_##nm.get()),matches); \
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return static_cast<unsigned int>(res);\
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}\
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extern int no_such_variable
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namespace RDKit{
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namespace Descriptors {
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unsigned int calcLipinskiHBA(const ROMol &mol){
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unsigned int res=0;
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for(ROMol::ConstAtomIterator iter=mol.beginAtoms();
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iter!=mol.endAtoms();++iter){
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if((*iter)->getAtomicNum()==7 || (*iter)->getAtomicNum()==8) ++res;
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}
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return res;
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}
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unsigned int calcLipinskiHBD(const ROMol &mol){
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unsigned int res=0;
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for(ROMol::ConstAtomIterator iter=mol.beginAtoms();
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iter!=mol.endAtoms();++iter){
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if( ((*iter)->getAtomicNum()==7 || (*iter)->getAtomicNum()==8) &&
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((*iter)->getNumImplicitHs() || (*iter)->getNumExplicitHs() || (*iter)->getTotalNumHs(true)) ) ++res;
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}
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return res;
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}
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SMARTSCOUNTFUNC(NumRotatableBonds, "[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]", "1.0.1" ) ;
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SMARTSCOUNTFUNC(NumHBD, "[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([n;H1;+0])]","2.0.1" ) ;
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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") ;
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SMARTSCOUNTFUNC(NumHeteroatoms,"[!#6;!#1]","1.0.1") ;
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const std::string NumRingsVersion="1.0.1";
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unsigned int calcNumRings(const ROMol &mol){
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return mol.getRingInfo()->numRings();
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}
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} // end of namespace Descriptors
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} // end of namespace RDKit
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