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https://github.com/openbabel/openbabel.git
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Pat Lorton
99dfb0b649
Add fully functional maeparser support for both reading and writing mae/maegz format. Also added some very basic tests.
117 lines
2.9 KiB
C++
117 lines
2.9 KiB
C++
/**********************************************************************
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maereadertest.cpp - Unit tests for the Maestro format reader
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Copyright (C) 2019 by Schrodinger Inc.
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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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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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#include "obtest.h"
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#include <openbabel/babelconfig.h>
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#include <openbabel/mol.h>
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#include <openbabel/obconversion.h>
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#include <openbabel/generic.h>
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#include <string>
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#include <algorithm>
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using namespace std;
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using namespace OpenBabel;
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void testMaeReader()
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{
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OBConversion conv;
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OBMol mol;
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conv.SetOutFormat("smi");
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conv.SetInFormat("mae");
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conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.mae"));
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string mae_smi = conv.WriteString(&mol);
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conv.SetInFormat("maegz");
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conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.maegz"));
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string maegz_smi = conv.WriteString(&mol);
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OB_ASSERT(mae_smi == maegz_smi);
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// Erase any potential newlines
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mae_smi.erase(remove(mae_smi.begin(), mae_smi.end(), '\n'), mae_smi.end());
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mae_smi.erase(remove(mae_smi.begin(), mae_smi.end(), '\r'), mae_smi.end());
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const string known_smi = "C([N+](=O)[O-])[N+](=O)[O-]\t2:Acids";
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OB_COMPARE(mae_smi, known_smi);
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}
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void testMaeWriter()
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{
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OBConversion conv;
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OBMol mol;
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conv.SetInFormat("mae");
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conv.SetOutFormat("mae");
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conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.mae"));
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string mae_file_txt = conv.WriteString(&mol);
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conv.SetInFormat("sdf");
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conv.ReadFile(&mol, OBTestUtil::GetFilename("gaff.sdf"));
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string mae_txt = conv.WriteString(&mol);
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OBMol mae_mol;
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conv.SetInFormat("mae");
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conv.ReadString(&mae_mol, mae_txt);
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OB_COMPARE(mae_mol.NumAtoms(), 39);
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// Verify that reading from sequential strings works
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conv.ReadString(&mae_mol, mae_file_txt);
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OB_COMPARE(mae_mol.NumAtoms(), 9);
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}
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int maereadertest(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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// Define location of file formats for testing
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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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switch(choice) {
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case 1:
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testMaeReader();
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break;
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case 2:
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testMaeWriter();
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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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return(0);
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}
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