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134 lines
3.9 KiB
C++
134 lines
3.9 KiB
C++
// $Id$
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//
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// Copyright (C) 2007 Greg Landrum
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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 <RDGeneral/RDLog.h>
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#include <GraphMol/RDKitBase.h>
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#include "FileParsers.h"
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <string>
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using namespace RDKit;
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void test1() {
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BOOST_LOG(rdInfoLog) << "testing basic tpl parsing" << std::endl;
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std::string rdbase = getenv("RDBASE");
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std::string fName = rdbase + "/Code/GraphMol/FileParsers/test_data/cmpd2.tpl";
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RWMol *m;
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Conformer conf;
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std::string propVal;
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m = TPLFileToMol(fName);
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TEST_ASSERT(m);
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TEST_ASSERT(m->getNumAtoms() == 12);
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TEST_ASSERT(m->getNumBonds() == 12);
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TEST_ASSERT(m->getNumConformers() == 2);
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TEST_ASSERT(m->hasProp(common_properties::_Name));
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m->getProp(common_properties::_Name, propVal);
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TEST_ASSERT(propVal == "compound 2");
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TEST_ASSERT(m->hasProp("Conf_1_Name"));
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m->getProp("Conf_1_Name", propVal);
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TEST_ASSERT(propVal == "conf 1");
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conf = m->getConformer(0);
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TEST_ASSERT(feq(conf.getAtomPos(0).x, -1.02))
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TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
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TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
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conf = m->getConformer(1);
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TEST_ASSERT(feq(conf.getAtomPos(0).x, -2.02))
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TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
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TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
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delete m;
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m = TPLFileToMol(fName, true, true);
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TEST_ASSERT(m);
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TEST_ASSERT(m->getNumAtoms() == 12);
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TEST_ASSERT(m->getNumBonds() == 12);
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TEST_ASSERT(m->getNumConformers() == 1);
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conf = m->getConformer(0);
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TEST_ASSERT(feq(conf.getAtomPos(0).x, -1.02))
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TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
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TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
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delete m;
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BOOST_LOG(rdInfoLog) << "done" << std::endl;
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}
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void test2() {
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BOOST_LOG(rdInfoLog) << "testing tpl writing" << std::endl;
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std::string rdbase = getenv("RDBASE");
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std::string fName = rdbase + "/Code/GraphMol/FileParsers/test_data/cmpd1.tpl";
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RWMol *m, *m2;
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Conformer conf;
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std::string propVal;
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m = TPLFileToMol(fName, true, true);
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TEST_ASSERT(m);
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TEST_ASSERT(m->getNumAtoms() == 18);
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TEST_ASSERT(m->getNumBonds() == 18);
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TEST_ASSERT(m->getNumConformers() == 9);
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TEST_ASSERT(m->hasProp(common_properties::_Name));
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m->getProp(common_properties::_Name, propVal);
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TEST_ASSERT(propVal == "compound 1");
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TEST_ASSERT(m->hasProp("Conf_1_Name"));
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m->getProp("Conf_1_Name", propVal);
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TEST_ASSERT(propVal == "conf9");
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std::stringstream strm;
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strm << MolToTPLText(*m, "TPLCharge");
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unsigned int line;
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m2 = TPLDataStreamToMol(&strm, line);
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TEST_ASSERT(m2);
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TEST_ASSERT(m2->getNumAtoms() == 18);
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TEST_ASSERT(m2->getNumBonds() == 18);
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TEST_ASSERT(m2->getNumConformers() == 9);
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TEST_ASSERT(m2->hasProp(common_properties::_Name));
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m2->getProp(common_properties::_Name, propVal);
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TEST_ASSERT(propVal == "compound 1");
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TEST_ASSERT(m2->hasProp("Conf_1_Name"));
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m2->getProp("Conf_1_Name", propVal);
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TEST_ASSERT(propVal == "conformer_1");
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std::stringstream strm2;
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strm2 << MolToTPLText(*m, "TPLCharge", true);
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delete m2;
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m2 = TPLDataStreamToMol(&strm2, line, true, true);
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TEST_ASSERT(m2);
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TEST_ASSERT(m2->getNumAtoms() == 18);
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TEST_ASSERT(m2->getNumBonds() == 18);
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TEST_ASSERT(m2->getNumConformers() == 8);
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TEST_ASSERT(m2->hasProp(common_properties::_Name));
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m2->getProp(common_properties::_Name, propVal);
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TEST_ASSERT(propVal == "compound 1");
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TEST_ASSERT(m2->hasProp("Conf_1_Name"));
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m2->getProp("Conf_1_Name", propVal);
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TEST_ASSERT(propVal == "conformer_1");
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delete m;
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delete m2;
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BOOST_LOG(rdInfoLog) << "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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RDLog::InitLogs();
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test1();
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test2();
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return 0;
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}
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