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//
// 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;
}
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