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// $Id: test1.cpp 1625 2011-01-13 04:22:56Z glandrum $
//
// Copyright (C) 2006 Greg Landrum
//
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <RDGeneral/RDLog.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include "MolCatalog.h"
#include "MolCatalogEntry.h"
#include "MolCatalogParams.h"
#include <stdlib.h>
#include <iostream>
#include <fstream>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <RDGeneral/types.h>
#include <RDGeneral/FileParseException.h>
#include <DataStructs/BitVects.h>
using namespace RDKit;
void test1(){
BOOST_LOG(rdInfoLog) << ">>------------- Test 1" << std::endl;
// MolCatalogParams are currently unused, so testing is easy:
MolCatalogParams *mparams = new MolCatalogParams();
std::string pkl = mparams->Serialize();
TEST_ASSERT(pkl=="");
MolCatalog *mcat = new MolCatalog(mparams);
TEST_ASSERT(mcat->getNumEntries()==0);
TEST_ASSERT(mcat->getFPLength()==0);
MolCatalogEntry *entry;
std::string smi;
RWMol *mol;
mol = SmilesToMol("c1ccc(O)cc1C(=O)O");
entry = new MolCatalogEntry(mol);
TEST_ASSERT(entry->getMol()==mol);
entry->setDescription("top");
TEST_ASSERT(entry->getDescription()=="top");
entry->setOrder(0);
TEST_ASSERT(entry->getOrder()==0);
mcat->addEntry(entry);
TEST_ASSERT(mcat->getNumEntries()==1);
TEST_ASSERT(mcat->getFPLength()==1);
TEST_ASSERT(mcat->getEntryWithBitId(0)==entry);
mol = SmilesToMol("O");
entry = new MolCatalogEntry(mol);
entry->setDescription("child1");
entry->setOrder(1);
mcat->addEntry(entry);
mol = SmilesToMol("C(=O)O");
entry = new MolCatalogEntry(mol);
entry->setDescription("child2");
entry->setOrder(1);
mcat->addEntry(entry);
TEST_ASSERT(mcat->getNumEntries()==3);
TEST_ASSERT(mcat->getFPLength()==3);
TEST_ASSERT(mcat->getEntryWithBitId(0)->getMol()->getNumAtoms()==10);
TEST_ASSERT(mcat->getEntryWithBitId(1)->getMol()->getNumAtoms()==1);
TEST_ASSERT(mcat->getEntryWithBitId(2)->getMol()->getNumAtoms()==3);
TEST_ASSERT(mcat->getDownEntryList(0).size()==0);
TEST_ASSERT(mcat->getDownEntryList(1).size()==0);
TEST_ASSERT(mcat->getDownEntryList(2).size()==0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size()==1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size()==2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size()==0);
mcat->addEdge(0,1);
mcat->addEdge(0,2);
TEST_ASSERT(mcat->getDownEntryList(0).size()==2);
TEST_ASSERT(mcat->getDownEntryList(1).size()==0);
TEST_ASSERT(mcat->getDownEntryList(2).size()==0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size()==1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size()==2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size()==0);
pkl = mcat->Serialize();
delete mcat;
mcat = new MolCatalog(pkl);
TEST_ASSERT(mcat->getNumEntries()==3);
TEST_ASSERT(mcat->getFPLength()==3);
TEST_ASSERT(mcat->getDownEntryList(0).size()==2);
TEST_ASSERT(mcat->getDownEntryList(1).size()==0);
TEST_ASSERT(mcat->getDownEntryList(2).size()==0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size()==1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size()==2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size()==0);
TEST_ASSERT(mcat->getEntryWithBitId(0)->getMol()->getNumAtoms()==10);
TEST_ASSERT(mcat->getEntryWithBitId(1)->getMol()->getNumAtoms()==1);
TEST_ASSERT(mcat->getEntryWithBitId(2)->getMol()->getNumAtoms()==3);
BOOST_LOG(rdInfoLog) << "<<-------------- Done" << std::endl;
}
int main() {
RDLog::InitLogs();
test1();
return 0;
}
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