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52 lines
1.3 KiB
C++
52 lines
1.3 KiB
C++
// $Id$
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//
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// Copyright (C) 2008 Greg Landrum
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// All Rights Reserved
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//
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#include <string>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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#include "RDKFuncs.h"
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using namespace RDKit;
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ROMol *MolFromSmiles(std::string smi) {
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return SmilesToMol(smi);
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};
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ROMol *MolFromSmarts(std::string sma) {
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return SmartsToMol(sma);
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};
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std::string MolToSmiles(ROMol *mol,bool doIsomericSmiles,
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bool doKekule, int rootedAtAtom) {
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return MolToSmiles(*mol,doIsomericSmiles,doKekule,rootedAtAtom);
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};
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bool HasSubstructMatch(ROMol &mol,ROMol &query,bool useChirality,
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bool registerQuery){
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MatchVectType mv;
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return SubstructMatch(mol,query,mv,true,useChirality,registerQuery);
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};
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#if 0
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MatchVectType GetSubstructMatches(ROMol &mol,ROMol &query,bool useChirality,
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bool registerQuery){
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MatchVectType mv;
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return SubstructMatch(mol,query,mv,true,useChirality,registerQuery);
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};
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#endif
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std::string PickleMol(RDKit::ROMol *mol){
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std::string res="";
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RDKit::MolPickler::pickleMol(mol,res);
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return res;
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}
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RDKit::ROMol *MolFromPickle(std::string pkl){
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RDKit::ROMol *res=new RDKit::ROMol(pkl);
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return res;
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}
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