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59 lines
1.6 KiB
C++
59 lines
1.6 KiB
C++
//
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// Copyright (C) 2015 Greg Landrum
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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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//
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// std bits
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#include <RDGeneral/test.h>
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// RD bits
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#include <GraphMol/RDKitBase.h>
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#include "GasteigerCharges.h"
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#include "GasteigerParams.h"
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#include <GraphMol/SmilesParse/SmilesParse.h>
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using namespace RDKit;
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void testGitHubIssue485() {
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog) << " Test GitHub issue 485: Gasteiger charge "
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"calculation fails with hexavalent sulfur"
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<< std::endl;
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{
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std::string smi = "CC.S(F)(F)(F)(F)(F)F";
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ROMol *mol = SmilesToMol(smi);
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std::vector<double> charges(mol->getNumAtoms(), 0);
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computeGasteigerCharges(*mol, charges, 12, true);
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TEST_ASSERT(charges[0] == charges[0]); // test for nan
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TEST_ASSERT(charges[2] == charges[2]); // test for nan
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delete mol;
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}
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{
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std::string smi = "CCS(F)(F)(F)(F)F";
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ROMol *mol = SmilesToMol(smi);
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std::vector<double> charges(mol->getNumAtoms(), 0);
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computeGasteigerCharges(*mol, charges, 12, true);
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TEST_ASSERT(charges[0] == charges[0]); // test for nan
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TEST_ASSERT(charges[2] == charges[2]); // test for nan
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delete mol;
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}
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BOOST_LOG(rdErrorLog) << " done" << std::endl;
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}
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int main(int argc, char *argv[]) {
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(void)argc;
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(void)argv;
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testGitHubIssue485();
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return 0;
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}
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