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