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56 lines
1.3 KiB
C++
56 lines
1.3 KiB
C++
// $Id$
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//
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// Copyright (C) 2002-2006 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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#include <RDGeneral/test.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <RDGeneral/RDLog.h>
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#include <iostream>
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#include <cstdlib>
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using namespace RDKit;
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using namespace std;
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void test1() {
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char smi[512], id[256];
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char *fName = "Wrap/test_data/rtecs_smiles.5000.txt";
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FILE *inF = fopen(fName, "r");
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int n = 2;
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Mol *m;
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string canonSmi;
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vector<string> smis;
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n = 2;
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while (n == 2) {
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n = fscanf(inF, "%s %s", id, smi);
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if (n == 2 && id[0] != '#') smis.push_back(smi);
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}
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vector<string>::const_iterator smilIt;
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for (int i = 0; i < 5; i++) {
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BOOST_LOG(rdInfoLog) << "******* Pass " << i + 1 << endl;
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for (smilIt = smis.begin(); smilIt != smis.end(); smilIt++) {
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m = SmilesToMol(*smilIt, false);
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// m = SmilesToMol(*(smis.begin()),false);
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if (!m) {
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BOOST_LOG(rdErrorLog) << "failure:" << *smilIt << endl;
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}
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delete m;
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}
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}
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};
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int main() {
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RDLog::InitLogs() test1();
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return 0;
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}
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