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120 lines
3.2 KiB
C++
120 lines
3.2 KiB
C++
/**********************************************************************
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cansmi.cpp - Test Canonical SMILES generation -- write and then read
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This file is part of the Open Babel project.
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For more information, see <http://openbabel.org/>
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Copyright (C) 2001-2007 Geoffrey R. Hutchison
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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***********************************************************************/
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// used to set import/export for Cygwin DLLs
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#ifdef WIN32
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#define USING_OBDLL
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#endif
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#include <openbabel/babelconfig.h>
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#include <fstream>
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#include <openbabel/mol.h>
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#include <openbabel/obconversion.h>
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#include <cstdlib>
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using namespace std;
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using namespace OpenBabel;
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#ifdef TESTDATADIR
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string btestdatadir = TESTDATADIR;
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string bsmilestypes_file = btestdatadir + "nci.smi";
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#else
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string bsmilestypes_file = "nci.smi";
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#endif
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int cansmi(int argc, char* argv[])
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{
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int defaultchoice = 1;
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int choice = defaultchoice;
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if (argc > 1) {
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if(sscanf(argv[1], "%d", &choice) != 1) {
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printf("Couldn't parse that input as a number\n");
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return -1;
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}
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}
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#ifdef FORMATDIR
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char env[BUFF_SIZE];
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snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
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putenv(env);
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#endif
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unsigned int currentMol = 0;
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OBMol mol, mol2;
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string buffer;
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cout << endl << "# Testing Canonical SMILES Generation ... \n";
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std::ifstream mifs(bsmilestypes_file.c_str());
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if (!mifs)
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{
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cout << "Bail out! Cannot read test data " << bsmilestypes_file << endl;
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return -1; // test failed
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}
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OBConversion conv(&mifs, &cout);
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if (! conv.SetInAndOutFormats("SMI","CAN"))
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{
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cout << "Bail out! SMILES format is not loaded" << endl;
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return -1;
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}
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switch(choice) {
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case 1:
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//read in molecules (as SMI), write as CANSMI, read in again
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while (getline(mifs, buffer))
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{
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mol.Clear();
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if (!conv.ReadString(&mol, buffer)) {
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cout << "not ok " << ++currentMol << " # SMILES read failed"
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<< " buffer was " << buffer << "\n";
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continue;
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}
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if (mol.Empty())
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continue;
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buffer = conv.WriteString(&mol);
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mol2.Clear();
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if (!conv.ReadString(&mol2, buffer)) {
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cout << "not ok " << ++currentMol << " # SMARTS did not match"
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<< " for molecule " << buffer << "\n";
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continue;
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}
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// Now make sure the molecules are roughly equivalent
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if (mol.NumHvyAtoms() == mol2.NumHvyAtoms())
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cout << "ok " << ++currentMol << " # number of heavy atoms match\n";
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else
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cout << "not ok " << ++currentMol << " # number of heavy atoms wrong"
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<< " for molecule " << buffer << "\n";
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}
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break;
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default:
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cout << "Test number " << choice << " does not exist!\n";
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return -1;
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}
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// Passed Test
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return 0;
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}
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