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https://github.com/openbabel/openbabel.git
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129 lines
3.2 KiB
C++
129 lines
3.2 KiB
C++
/**********************************************************************
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logppsa.cpp - Unit tests for Open Babel OBLogP and OBPSA class
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Copyright (C) 2007 Tim Vandermmeersch
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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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// 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 <openbabel/mol.h>
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#include <openbabel/obconversion.h>
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#include <openbabel/groupcontrib.h>
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#include <openbabel/obutil.h>
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#include <cstdlib>
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#include <cstdio>
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#include <iostream>
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using namespace std;
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using namespace OpenBabel;
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int logp_psa(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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cout << "# Unit tests for OBLogP and OBPSA \n";
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// the number of tests for "prove"
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cout << "1..7\n";
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OBConversion obConversion;
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obConversion.SetInAndOutFormats("smi", "mdl");
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OBMol obMol;
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OBDescriptor* obLogP = OBDescriptor::FindType("logP");
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OBDescriptor* obPSA = OBDescriptor::FindType("TPSA");
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double logP, psa;
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cout << "ok 1\n"; // for loading tests
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obConversion.ReadString(&obMol, "Oc1ccccc1OC");
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obMol.AddHydrogens();
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logP = obLogP->Predict(&obMol);
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if (IsNear(logP , 1.4008)) { // value from JOELib2
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cout << "ok 2 # " << logP << '\n';
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} else {
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cout << "not ok 2 # " << logP << '\n';
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}
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psa = obPSA->Predict(&obMol);
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if (IsNear(psa , 29.46)) { // value from JOELib2
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cout << "ok 3 # " << psa << '\n';
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} else {
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cout << "not ok 3 # " << psa << '\n';
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}
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obConversion.ReadString(&obMol, "c1ccccc1CBr");
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obMol.AddHydrogens();
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logP = obLogP->Predict(&obMol);
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if (IsNear(logP, 2.5815)) { // Value from JOELib2
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cout << "ok 4 # " << logP << '\n';
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} else {
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cout << "not ok 4 # " << logP << '\n';
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}
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psa = obPSA->Predict(&obMol);
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if (IsNear(psa, 0.0)) { // Value from JOELib2
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cout << "ok 5 # " << psa << '\n';
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} else {
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cout << "not ok 5 # " << psa << '\n';
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}
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obConversion.ReadString(&obMol, "Cc1ccccc1NC(=O)C");
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obMol.AddHydrogens();
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logP = obLogP->Predict(&obMol);
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if (IsNear(logP, 2.0264)) { // JOELib2 = 1.9534, more H added on N
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cout << "ok 6 # " << logP << '\n';
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} else {
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cout << "not ok 6 # " << logP << '\n';
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}
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psa = obPSA->Predict(&obMol);
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if (IsNear(psa, 29.1)) { // Value from JOELib2
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cout << "ok 7 # " << psa << '\n';
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} else {
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cout << "not ok 7 # " << psa << '\n';
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}
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return(0);
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}
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