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
|
//
// Copyright (C) 2001,2003 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.
//
#ifdef WIN32
#pragma warning (disable: 4786) // warning: long & complicated stl warning
#pragma warning (disable: 4788) // warning: long & complicated stl warning
#endif
// std bits
#include <iostream>
// RD bits
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include "SubstructMatch.h"
#include "SubstructUtils.h"
#include <cstdlib>
using namespace RDKit;
void test1(int stopAfter=1000){
std::cout << " ----------------- Test 1" << std::endl;
MatchVectType matchV;
std::vector< MatchVectType > matches;
std::string fName=getenv("RDBASE");
fName += "/Data/NCI/first_5K.smi";
int n;
SmilesMolSupplier suppl(fName);
RWMol *q = SmartsToMol("C1[C;X4][D3]1");
TEST_ASSERT(q);
for(int i=0;i<stopAfter;i++){
ROMol *mol=suppl[i];
if(mol){
n = SubstructMatch(mol,q,matches,true);
}
}
std::cout << "Done\n" << std::endl;
}
int main(int argc,char *argv[])
{
test1();
return 0;
}
|
