mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
76 lines
1.9 KiB
C++
76 lines
1.9 KiB
C++
//
|
|
// Copyright (C) 2001-2005 Greg Landrum and Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
|
|
// std bits
|
|
#include <iostream>
|
|
|
|
// RD bits
|
|
#include <GraphMol/GraphMol.h>
|
|
#include <GraphMol/Atom.h>
|
|
#include <SmilesParse/SmilesParse.h>
|
|
#include "SubstructMatch.h"
|
|
#include <RDGeneral/RDLog.h>
|
|
|
|
// vflib bits
|
|
#include <argedit.h>
|
|
#include <argraph.h>
|
|
#include <vf_sub_state.h>
|
|
#include <match.h>
|
|
|
|
using namespace RDKit;
|
|
|
|
int main(int argc, char *argv[]) {
|
|
RDLog::InitLogs();
|
|
if (argc < 3) {
|
|
BOOST_LOG(rdErrorLog) << "USAGE: test1 molSmiles querySmiles" << std::endl;
|
|
exit(-1);
|
|
}
|
|
|
|
std::string mSmi(argv[1]);
|
|
std::string qSmi(argv[2]);
|
|
Mol *mol = SmilesToMol(mSmi);
|
|
Mol *query = SmilesToMol(qSmi);
|
|
|
|
#if 1
|
|
MatchVectType matchV;
|
|
if (SubstructMatch(mol, query, matchV)) {
|
|
BOOST_LOG(rdInfoLog) << "Got a match: " << std::endl;
|
|
MatchVectType::iterator i;
|
|
for (i = matchV.begin(); i != matchV.end(); i++) {
|
|
BOOST_LOG(rdInfoLog) << "\t" << i->first << " -> " << i->second
|
|
<< std::endl;
|
|
}
|
|
|
|
} else {
|
|
BOOST_LOG(rdInfoLog) << "No match" << std::endl;
|
|
}
|
|
#else
|
|
std::vector<MatchVectType> matches;
|
|
int n = SubstructMatch(mol, query, matches);
|
|
if (n) {
|
|
BOOST_LOG(rdInfoLog) << "Got " << n << " matches:" << std::endl;
|
|
std::vector<MatchVectType>::iterator i;
|
|
for (i = matches.begin(); i != matches.end(); i++) {
|
|
MatchVectType::iterator j;
|
|
for (j = i->begin(); j != i->end(); j++) {
|
|
BOOST_LOG(rdInfoLog)
|
|
<< "\t" << j->first << " -> " << j->second << std::endl;
|
|
}
|
|
BOOST_LOG(rdInfoLog) << std::endl;
|
|
}
|
|
|
|
} else {
|
|
BOOST_LOG(rdInfoLog) << "No match" << std::endl;
|
|
}
|
|
|
|
#endif
|
|
return 0;
|
|
}
|