mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
123 lines
3.4 KiB
C++
123 lines
3.4 KiB
C++
// $Id$
|
|
//
|
|
// 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;
|
|
|
|
}
|
|
|
|
|
|
|