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/**********************************************************************
cansmi.cpp - Test Canonical SMILES generation -- write and then read
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
Copyright (C) 2001-2007 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>
using namespace std;
using namespace OpenBabel;
#ifdef TESTDATADIR
string btestdatadir = TESTDATADIR;
string bsmilestypes_file = btestdatadir + "nci.smi";
#else
string bsmilestypes_file = "nci.smi";
#endif
int cansmi(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;
}
}
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
unsigned int currentMol = 0;
OBMol mol, mol2;
string buffer;
cout << endl << "# Testing Canonical SMILES Generation ... \n";
std::ifstream mifs(bsmilestypes_file.c_str());
if (!mifs)
{
cout << "Bail out! Cannot read test data " << bsmilestypes_file << endl;
return -1; // test failed
}
OBConversion conv(&mifs, &cout);
if (! conv.SetInAndOutFormats("SMI","CAN"))
{
cout << "Bail out! SMILES format is not loaded" << endl;
return -1;
}
switch(choice) {
case 1:
//read in molecules (as SMI), write as CANSMI, read in again
while (getline(mifs, buffer))
{
mol.Clear();
if (!conv.ReadString(&mol, buffer)) {
cout << "not ok " << ++currentMol << " # SMILES read failed"
<< " buffer was " << buffer << "\n";
continue;
}
if (mol.Empty())
continue;
buffer = conv.WriteString(&mol);
mol2.Clear();
if (!conv.ReadString(&mol2, buffer)) {
cout << "not ok " << ++currentMol << " # SMARTS did not match"
<< " for molecule " << buffer << "\n";
continue;
}
// Now make sure the molecules are roughly equivalent
if (mol.NumHvyAtoms() == mol2.NumHvyAtoms())
cout << "ok " << ++currentMol << " # number of heavy atoms match\n";
else
cout << "not ok " << ++currentMol << " # number of heavy atoms wrong"
<< " for molecule " << buffer << "\n";
}
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
// Passed Test
return 0;
}
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