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40d788cad4
on PR#1506408.
* test/files/nci.smi: Add new test SMILES file.
* test/smilesmatch.cpp: Use it.
113 lines
3.0 KiB
C++
113 lines
3.0 KiB
C++
/**********************************************************************
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smilesmatch.cpp - Test SMARTS matching (i.e., SMILES matching themselves)
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This file is part of the Open Babel project.
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For more information, see <http://openbabel.sourceforge.net/>
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
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Some portions Copyright (C) 2001-2005 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 "babelconfig.h"
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#include <fstream>
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#include "mol.h"
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#include "obconversion.h"
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namespace OpenBabel
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{
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bool SafeOpen(std::ifstream &fs, const char *filename);
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bool SafeOpen(std::ofstream &fs, const char *filename);
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}
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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 testdatadir = TESTDATADIR;
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string smilestypes_file = testdatadir + "nci.smi";
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#else
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string smilestypes_file = "nci.smi";
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#endif
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int main(int argc,char *argv[])
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{
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// turn off slow sync with C-style output (we don't use it anyway).
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std::ios::sync_with_stdio(false);
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if (argc != 1)
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{
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cout << "Usage: smilesmatch\n";
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cout << " Tests Open Babel SMILES/SMARTS pattern matching." << endl;
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return 0;
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}
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cout << endl << "# Testing SMILES self-matching using SMARTS... \n";
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std::ifstream mifs;
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if (!SafeOpen(mifs, smilestypes_file.c_str()))
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{
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cout << "Bail out! Cannot read test data " << smilestypes_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","SMI"))
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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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unsigned int currentMol = 0;
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OBSmartsPattern smarts;
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OBMol mol;
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string buffer;
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//read in molecules and see if their SMARTS matches themselves
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while (getline(mifs, buffer))
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{
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mol.Clear();
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conv.ReadString(&mol, buffer);
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if (mol.Empty())
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continue;
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// trim off any title, etc.
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string::size_type pos = buffer.find_first_of(" \t\n\r");
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if (pos != string::npos)
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buffer.erase(pos);
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pos = buffer.find_first_of('.');
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if (pos != string::npos)
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continue;
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smarts.Init(buffer);
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if (smarts.Match(mol))
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cout << "ok " << ++currentMol << " # SMARTS matched the"
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<< " SMILES molecule\n";
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else
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cout << "not ok " << ++currentMol << " # SMARTS did not match"
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<< " for molecule " << buffer << "\n";
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}
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// output the number of tests run
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cout << "1.." << currentMol << endl;
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// Passed Test
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return 0;
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}
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