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// $Id$
//
// Copyright (C) 2003-2008 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.
//
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include "Depictor.h"
#include <iostream>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
using namespace RDKit;
#ifdef WIN32_DLLBUILD
void test1() {
BOOST_LOG(rdInfoLog) << "------- Test1: round-trip via Mol file" << std::endl;
std::string smi = "CC(=O)O";
std::string fName = "out.mol";
SmilesToMolFileDLL(smi, fName);
ROMol *mol1 = (ROMol *)SmilesToMol(smi);
ROMol *mol2 = (ROMol *)MolFileToMol(fName);
std::string refSmi = MolToSmiles(*mol1);
std::string testSmi = MolToSmiles(*mol2);
TEST_ASSERT(refSmi == testSmi);
delete mol1;
delete mol2;
BOOST_LOG(rdInfoLog) << "------- Done" << std::endl;
}
#endif
void test2() {
BOOST_LOG(rdInfoLog) << "------- Test2: adding 2D coords" << std::endl;
std::string smi = "CC(=O)O";
ROMol *mol = (ROMol *)SmilesToMol(smi);
std::string refSmi = MolToSmiles(*mol);
bool success;
success = Add2DCoordsToMol(*mol);
TEST_ASSERT(success);
// test handling of chirality:
delete mol;
smi = "F[C@H](Cl)Br";
mol = (ROMol *)SmilesToMol(smi);
success = Add2DCoordsToMol(*mol);
TEST_ASSERT(success);
delete mol;
BOOST_LOG(rdInfoLog) << "------- Done" << std::endl;
}
void main() {
RDLog::InitLogs();
#ifdef WIN32_DLLBUILD
test1();
#endif
test2();
}
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