mirror of
https://github.com/rdkit/rdkit.git
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63c7e85046
* ci updates * forgotten update * inch by inch * remove unused variable * try a gcc bump * get rid of a bunch of unused-but-set errors in clang16 * be more selective * disable a test in an obsolete module which is mysteriously failing
127 lines
3.7 KiB
C++
127 lines
3.7 KiB
C++
//
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// Copyright (C) 2012-2016 Greg Landrum
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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 <GraphMol/Descriptors/PBF.h>
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void test1() {
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog) << " Basic PBF tests." << std::endl;
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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/PBF_egfr.out";
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std::ifstream instrm(fName.c_str());
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while (!reader.atEnd()) {
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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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double dpbf = RDKit::Descriptors::PBF(*m);
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std::string inm;
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double ref;
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instrm >> inm;
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instrm >> ref;
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TEST_ASSERT(inm == nm);
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if (fabs(ref - dpbf) > .001) {
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std::cerr << "value mismatch: " << inm << " " << ref << " " << dpbf
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<< std::endl;
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}
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TEST_ASSERT(fabs(ref - dpbf) < 0.001);
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delete m;
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}
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BOOST_LOG(rdErrorLog) << " done" << std::endl;
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}
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void testPBFEdges() {
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog) << " PBF edge cases." << std::endl;
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{
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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/linear.mol";
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RDKit::ROMol *m = RDKit::MolFileToMol(sdfName);
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TEST_ASSERT(m);
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double dpbf = RDKit::Descriptors::PBF(*m);
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TEST_ASSERT(dpbf <= 1e-4);
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delete m;
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}
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{
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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/linear_2atom.mol";
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RDKit::ROMol *m = RDKit::MolFileToMol(sdfName);
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TEST_ASSERT(m);
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double dpbf = RDKit::Descriptors::PBF(*m);
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TEST_ASSERT(dpbf <= 1e-4);
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delete m;
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}
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{
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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/planar.mol";
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RDKit::ROMol *m = RDKit::MolFileToMol(sdfName);
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TEST_ASSERT(m);
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double dpbf = RDKit::Descriptors::PBF(*m);
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TEST_ASSERT(dpbf <= 1e-4);
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delete m;
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}
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{
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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/planar_3atom.mol";
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RDKit::ROMol *m = RDKit::MolFileToMol(sdfName);
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TEST_ASSERT(m);
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double dpbf = RDKit::Descriptors::PBF(*m);
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TEST_ASSERT(dpbf <= 1e-4);
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delete m;
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}
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{
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RDKit::RWMol m;
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bool updateLabel = true;
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bool takeOwnership = true;
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addAtom(new RDKit::Atom(6), updateLabel, takeOwnership);
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m.addConformer(new RDKit::Conformer(m.getNumAtoms()));
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double dpbf = RDKit::Descriptors::PBF(m);
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TEST_ASSERT(dpbf <= 1e-4);
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}
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BOOST_LOG(rdErrorLog) << " done" << std::endl;
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}
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int main() {
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RDLog::InitLogs();
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test1();
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testPBFEdges();
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}
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