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// $Id$
//
// Copyright (C) 2002-2006 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/test.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolPickler.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <RDGeneral/RDLog.h>
#include <iostream>
#include <stdlib.h>
using namespace RDKit;
using namespace std;
void test1() {
char smi[512], id[256];
char *fName = "Wrap/test_data/rtecs_smiles.5000.txt";
FILE *inF = fopen(fName, "r");
int n = 2;
Mol *m;
string canonSmi;
vector<string> smis;
n = 2;
while (n == 2) {
n = fscanf(inF, "%s %s", id, smi);
if (n == 2 && id[0] != '#') smis.push_back(smi);
}
vector<string>::const_iterator smilIt;
for (int i = 0; i < 5; i++) {
BOOST_LOG(rdInfoLog) << "******* Pass " << i + 1 << endl;
for (smilIt = smis.begin(); smilIt != smis.end(); smilIt++) {
m = SmilesToMol(*smilIt, false);
// m = SmilesToMol(*(smis.begin()),false);
if (!m) {
BOOST_LOG(rdErrorLog) << "failure:" << *smilIt << endl;
}
#if 0
CHECK_INVARIANT(m,"Smiles parse failed:");
canonSmi = MolToSmiles(*m);
string pickle;
MolPickler::pickleMol(*m,pickle);
Mol newM(pickle);
string trySmi = MolToSmiles(newM);
if(canonSmi!=trySmi){
BOOST_LOG(rdErrorLog) << "failure:" << *smilIt << endl;
BOOST_LOG(rdErrorLog) << canonSmi << endl;
BOOST_LOG(rdErrorLog) << " != " << endl;
BOOST_LOG(rdErrorLog) << trySmi << endl;
}
CHECK_INVARIANT(canonSmi==trySmi,(char *)(string("pickling/depickling failed: ")+trySmi).c_str());
#endif
delete m;
}
}
};
int main() {
RDLog::InitLogs() test1();
return 0;
}
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