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/**********************************************************************
smilesmatch.cpp - Test SMARTS matching (i.e., SMILES matching themselves)
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 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 <fstream>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/obutil.h>
using namespace std;
using namespace OpenBabel;
#ifdef TESTDATADIR
string otestdatadir = TESTDATADIR;
string osmilestypes_file = otestdatadir + "nci.smi";
#else
string osmilestypes_file = "nci.smi";
#endif
int smilesmatch(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
cout << endl << "# Testing SMILES self-matching using SMARTS... \n";
std::ifstream mifs;
if (!SafeOpen(mifs, osmilestypes_file.c_str()))
{
cout << "Bail out! Cannot read test data " << osmilestypes_file << endl;
return -1; // test failed
}
OBConversion conv(&mifs, &cout);
if (! conv.SetInAndOutFormats("SMI","SMI"))
{
cout << "Bail out! SMILES format is not loaded" << endl;
return -1;
}
unsigned int currentMol = 0;
OBSmartsPattern smarts;
OBMol mol;
string buffer;
//read in molecules and see if their SMARTS matches themselves
while (getline(mifs, buffer))
{
mol.Clear();
conv.ReadString(&mol, buffer);
if (mol.Empty())
continue;
// trim off any title, etc.
string::size_type pos = buffer.find_first_of(" \t\n\r");
if (pos != string::npos)
buffer.erase(pos);
pos = buffer.find_first_of('.');
if (pos != string::npos)
continue;
smarts.Init(buffer);
if (smarts.Match(mol))
cout << "ok " << ++currentMol << " # SMARTS matched the"
<< " SMILES molecule\n";
else
cout << "not ok " << ++currentMol << " # SMARTS did not match"
<< " for molecule " << buffer << "\n";
}
// output the number of tests run
cout << "1.." << currentMol << endl;
// Passed Test
return 0;
}
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