1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
|
//
// 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;
}
|
