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/**********************************************************************
invalid-smiles.cpp - Test SMILES pattern parsing (rejecting invalid patterns)
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
Some portions Copyright (C) 2005-2006 Geoffrey R. Hutchison
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <fstream>
namespace OpenBabel
{
bool SafeOpen(std::ifstream &fs, const char *filename);
bool SafeOpen(std::ofstream &fs, const char *filename);
}
using namespace std;
using namespace OpenBabel;
#ifdef TESTDATADIR
string testdatadir = TESTDATADIR;
string invalid_file = testdatadir + "invalid-smiles.txt";
string random1_file = testdatadir + "random";
string random2_file = testdatadir + "random2";
string random3_file = testdatadir + "random3";
#else
string invalid_file = "files/invalid-smiles.txt";
string random1_file = "files/random";
string random2_file = "files/random2";
string random3_file = "files/random3";
#endif
void GenerateFormalChargeReference();
int main(int argc,char *argv[])
{
// turn off slow sync with C-style output (we don't use it anyway).
std::ios::sync_with_stdio(false);
if (argc != 1)
{
cout << "Usage: invalid-smiles" << endl;
cout << " Tests Open Babel SMILES parsing - rejecting invalid patterns."
<< endl;
return 0;
}
cout << "# Testing invalid SMILES parsing..." << endl;
// make sure to kill off all error reporting
obErrorLog.StopLogging();
std::ifstream mifs;
if (!SafeOpen(mifs, invalid_file.c_str()))
{
cout << "Bail out! Cannot read file " << invalid_file << endl;
return -1; // test failed
}
unsigned int currentTest = 0;
OBMol mol;
OBConversion conv(&mifs, &cout);
if (! conv.SetInAndOutFormats("SMI","SMI"))
{
cout << "Bail out! SMILES format is not loaded" << endl;
return -1;
}
while(mifs.good())
{
mol.Clear();
if (conv.Read(&mol))
cout << "not ok " << ++currentTest << " # invalid SMILES was parsed "
<< " but should have been rejected" << endl;
else
cout << "ok " << ++currentTest << " # invalid SMILES rejected" << endl;
}
mifs.close();
mifs.clear();
// A known bug in 2.1.1 -- we hang on random SMILES garbage. This will be
// fixed in the next release. PR#1730132
// // random file#1
// if (!SafeOpen(mifs, random1_file.c_str()))
// {
// cout << "Bail out! Cannot read file " << random1_file << endl;
// return -1; // test failed
// }
// mol.Clear();
// if (conv.Read(&mol, &mifs))
// cout << "not ok " << ++currentTest << " # random data was parsed "
// << " but should have been rejected\n";
// else
// cout << "ok " << ++currentTest << " # random data 1\n";
// mifs.close();
// mifs.clear();
// // random2
// if (!SafeOpen(mifs, random2_file.c_str()))
// {
// cout << "Bail out! Cannot read file " << random2_file << endl;
// return -1; // test failed
// }
// mol.Clear();
// if (conv.Read(&mol, &mifs))
// cout << "not ok " << ++currentTest << " # random data #2 was parsed "
// << " but should have been rejected\n";
// else
// cout << "ok " << ++currentTest << " # random data 2\n";
// mifs.close();
// mifs.clear();
// // random3
// if (!SafeOpen(mifs, random3_file.c_str()))
// {
// cout << "Bail out! Cannot read file " << random3_file << endl;
// return -1; // test failed
// }
// mol.Clear();
// if (conv.Read(&mol, &mifs))
// cout << "not ok " << ++currentTest << " # random data #3 was parsed "
// << " but should have been rejected\n";
// else
// cout << "ok " << ++currentTest << " # random data 3\n";
// return number of tests run
cout << "1.." << currentTest << endl;
// Passed tests
return 0;
}
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