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https://github.com/rdkit/rdkit.git
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91008ff11d
* Address compile warnings & trivial improvements * revert unwanted initializers; use RDUNUSED_PARAM for unused params * revert fix in testRDFcustom; marked with 'TO DO' comment
111 lines
2.9 KiB
C++
111 lines
2.9 KiB
C++
//
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// Copyright (c) 2016, Guillaume GODIN
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// @@ All Rights Reserved @@
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//
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/test.h>
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#include <RDGeneral/Invariant.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <RDGeneral/RDLog.h>
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#include <vector>
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#include <algorithm>
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#include <fstream>
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#include <sstream>
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#include <GraphMol/Descriptors/GETAWAY.h>
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void testGETAWAY() {
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std::cout << "=>start test GETAWAY\n";
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std::string pathName = getenv("RDBASE");
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std::string sdfName =
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pathName + "/Code/GraphMol/Descriptors/test_data/PBF_egfr.sdf";
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RDKit::SDMolSupplier reader(sdfName, true, false);
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std::string fName =
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pathName + "/Code/GraphMol/Descriptors/test_data/GETAWAY.new.out";
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std::ifstream instrm(fName.c_str());
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// std::string ofName =
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// pathName + "/Code/GraphMol/Descriptors/test_data/GETAWAY.new.out";
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// std::ofstream outstrm(ofName.c_str());
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std::string line;
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std::vector<std::vector<std::string>> data;
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while (std::getline(instrm, line)) {
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std::string phrase;
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std::vector<std::string> row;
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std::stringstream ss(line);
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while (std::getline(ss, phrase, '\t')) {
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row.push_back(phrase);
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}
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data.push_back(row);
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}
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int nDone = 0;
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while (!reader.atEnd()) {
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// if (nDone > 10) {
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// break;
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// }
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RDKit::ROMol *m = reader.next();
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TEST_ASSERT(m);
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std::string nm;
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m->getProp("_Name", nm);
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std::vector<double> dgetaway;
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RDKit::Descriptors::GETAWAY(*m, dgetaway);
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std::vector<std::string> myrow = data[nDone];
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std::string inm = myrow[0];
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TEST_ASSERT(inm == nm);
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// std::cout << "\n";
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// int numAtoms = m->getNumAtoms();
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// std::cout << "number of Atoms : " << numAtoms << "\n";
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// outstrm << nm << "\t";
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for (int i = 0; i < 273; i++) {
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double ref = atof(myrow[i + 1].c_str());
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if (fabs(ref) > 1) {
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if (fabs((ref - dgetaway[i]) / ref) > 0.01) {
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std::cerr << "value mismatch: pos" << i << " " << inm
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<< " dragon: " << ref << " rdkit: " << dgetaway[i]
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<< std::endl;
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}
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}
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if (fabs(ref) <= 1) {
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if (fabs(ref - dgetaway[i]) > 0.02) {
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std::cerr << "value mismatch: pos" << i << " " << inm
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<< " dragon: " << ref << " rdkit: " << dgetaway[i]
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<< std::endl;
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}
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}
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// if (i != 0) outstrm << "\t";
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// outstrm << dgetaway[i];
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TEST_ASSERT(fabs(ref - dgetaway[i]) < 0.05);
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}
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// outstrm << "\n";
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delete m;
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++nDone;
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// if (nDone > 50) break;
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}
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BOOST_LOG(rdErrorLog) << "test on : " << nDone << " molecules done"
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<< std::endl;
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}
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int main() {
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RDLog::InitLogs();
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testGETAWAY();
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}
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