mirror of
https://github.com/rdkit/rdkit.git
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79 lines
1.8 KiB
C++
79 lines
1.8 KiB
C++
//
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// Copyright (C) 2001-2005 Greg Landrum and Rational Discovery LLC
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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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// std bits
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#include <iostream>
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// RD bits
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/Atom.h>
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#include <SmilesParse/SmilesParse.h>
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#include "SubstructMatch.h"
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#include <RDGeneral/RDLog.h>
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// vflib bits
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#include <argedit.h>
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#include <argraph.h>
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#include <vf_sub_state.h>
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#include <match.h>
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using namespace RDKit;
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int main(int argc,char *argv[])
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{
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RDLog::InitLogs();
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if(argc < 3){
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BOOST_LOG(rdErrorLog)<< "USAGE: test1 molSmiles querySmiles" << std::endl;
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exit(-1);
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}
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std::string mSmi(argv[1]);
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std::string qSmi(argv[2]);
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Mol *mol = SmilesToMol(mSmi);
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Mol *query = SmilesToMol(qSmi);
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#if 1
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MatchVectType matchV;
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if(SubstructMatch(mol,query,matchV)){
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BOOST_LOG(rdInfoLog)<< "Got a match: " << std::endl;
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MatchVectType::iterator i;
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for(i=matchV.begin();i!=matchV.end();i++){
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BOOST_LOG(rdInfoLog)<< "\t" << i->first << " -> " << i->second << std::endl;
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}
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} else {
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BOOST_LOG(rdInfoLog)<< "No match" << std::endl;
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}
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#else
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std::vector< MatchVectType > matches;
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int n = SubstructMatch(mol,query,matches);
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if(n){
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BOOST_LOG(rdInfoLog)<< "Got " << n << " matches:" << std::endl;
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std::vector<MatchVectType>::iterator i;
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for(i=matches.begin();i!=matches.end();i++){
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MatchVectType::iterator j;
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for(j=i->begin();j!=i->end();j++){
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BOOST_LOG(rdInfoLog)<< "\t" << j->first << " -> " << j->second << std::endl;
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}
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BOOST_LOG(rdInfoLog)<< std::endl;
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}
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} else {
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BOOST_LOG(rdInfoLog)<< "No match" << std::endl;
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}
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#endif
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return 0;
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}
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