mirror of
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a6b26253ff
* do not use new on loggers * del pointers in testDistGeom * Update Dict hasNonPOD status on bulk update * delete new Dicts in memtest1.cpp * fixes in MolSuppliers and testFMCS * PeriodicTable singleton as unique_ptr * fix EEM_arrays leak * fix leaks in testPBF * fix ParamCollection leak in test UFF * fix leaks in MMFF * clear prop dict before read in in pickler * fix leaks in testFreeSASA * fix leaks in test3D * modernize Dict.h & SmilesParse.cpp * fix leaks in testQuery * fix leaks in testCrystalFF * fix leaks in cxsmilesTest * fix leaks in Catalog & mol cat test * fix leaks in ShapeUtils & tests * fix leaks in testSubgraphs1 * fix leaks testFingerprintGenerators * fix leaks in Catalog/FilterCatalog * fix leaks in graphmolqueryTest * these changes reduce bison parse leaks * fixed leaks in testChirality.cpp * fix leaks + 2 tests in testMolWriter * fix 4m leaks in substructLibraryTest * small improvements to molTautomerTest; still leaks * fix leaks in testRGroupDecomp * fix leaks in test; parser still leaks * fix leaks in itertest * fix 4m leaks in testDepictor * fixes in smatest; still leaking due to parser * fixes in testSLNParse; still leaking due to parser * flex/bison: always add atoms with ownership; smarts error cleanup * fix leaks in testReaction * fix leaks in testSubstructMatch * fix leaks in resMolSupplierTest * fix leaks in testChemTransforms + bug in ChemTransforms * fix leaks in testPickler * fix leaks in testMolTransform * fix leaks in testFragCatalog * fix leak in testSLNParse. Still leaks due to Smiles * fixed most leaks in testMolSupplier * pre bison fix * fix some atom & bond parse problems; others still fail * bison smiles & smarts, atoms & bonds more or less fixed * fix leaks in molopstest.cpp * fix leaks in testFingerprints, MACCS.cpp & AtomPairs.cpp * fix leaks in moldraw2Dtest1 * fix leaks in testDescriptors * fix leaks in testInchi * fix leaks in testUFFForceFieldHelpers * fix leaks in hanoiTest & new_canon.h * fix leaks in testMMFFForceField * fix leaks in graphmolTest1 * fix leaks in testMMFFForceFieldHelpers * fix leaks in testDistGeomHelpers * fix leaks in testMolAlign * initialize occupancy & temp facto with default values * fix leak in TautomerTransform * updated suppressions * fix testStructChecker * fix logging & py tests * fix TautomerTransform class/struct issue * remove misplaced delete in testSLNParse * deinit in testAvalonLib1 * fix Avalon-triggered(?) bug in StructChecker/Pattern.cpp * fix random testMolWriter/Supplier fails - diversify output file names to avoid clashing. - unify Writers close/destruct behavior. - flushing/closing in tests. * use reset in FFs Params.cpp * comments on testMMFFForceField * unrequired 'if's added to mol suppliers * correct cast in FilterCatalog.h * use unique_ptr in MACCS Patterns * remove unrequred if in new_canon * update & move suppressions
621 lines
18 KiB
C++
621 lines
18 KiB
C++
// $Id$
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//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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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 <GraphMol/RDKitBase.h>
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#include <GraphMol/Subgraphs/Subgraphs.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <iostream>
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using namespace std;
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using namespace RDKit;
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void testSubgraphs() {
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std::cout << "-----------------------\n Subgraph retrieval" << std::endl;
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// build: CCC(C)CC
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RWMol mol;
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bool updateLabel = true;
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bool takeOwnership = true;
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addBond(0, 1, Bond::SINGLE);
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mol.addBond(1, 2, Bond::SINGLE);
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mol.addBond(2, 3, Bond::SINGLE);
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mol.addBond(2, 4, Bond::SINGLE);
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mol.addBond(3, 5, Bond::SINGLE);
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PATH_LIST tmp;
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PATH_LIST::iterator i;
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int totPs = 0;
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tmp = findAllSubgraphsOfLengthN(mol, 1);
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CHECK_INVARIANT(tmp.size() == 5, "");
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totPs += tmp.size();
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tmp = findAllSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 5, "");
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totPs += tmp.size();
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tmp = findAllSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 5, "");
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totPs += tmp.size();
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tmp = findAllSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 3, "");
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totPs += tmp.size();
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tmp = findAllSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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totPs += tmp.size();
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tmp = findAllSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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totPs += tmp.size();
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// now use the direct range function and check that we get the
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// same anwswer
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INT_PATH_LIST_MAP tmpm;
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tmpm = findAllSubgraphsOfLengthsMtoN(mol, 1, 6);
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int newTot, idx;
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newTot = 0;
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for (idx = 1; idx <= 6; idx++) {
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newTot += tmpm[idx].size();
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}
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CHECK_INVARIANT(totPs == newTot, "");
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// add an H and make sure things don't change:
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mol.addAtom(new Atom(1), updateLabel, takeOwnership);
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mol.addBond(5, 6, Bond::SINGLE);
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tmp = findAllSubgraphsOfLengthN(mol, 1);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 3, "");
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tmp = findAllSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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std::cout << "Finished" << std::endl;
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}
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void testSubgraphs2a() {
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// these have been moved here from test2.cpp
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std::cout << "-----------------------\n testSubgraphs2a" << std::endl;
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RWMol *mol = SmilesToMol("C1CC2C1N2");
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CHECK_INVARIANT(mol, "");
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int nAll = 0;
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int nUnique = 0;
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for (unsigned int i = 1; i < 7; ++i) {
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PATH_LIST tmp;
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tmp = findAllSubgraphsOfLengthN(*mol, i);
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nAll += tmp.size();
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tmp = findUniqueSubgraphsOfLengthN(*mol, i);
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nUnique += tmp.size();
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}
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CHECK_INVARIANT(nAll == 49, "");
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CHECK_INVARIANT(nUnique == 21, "");
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delete mol;
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std::cout << "Finished" << std::endl;
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}
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void testSubgraphs2() {
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// these have been moved here from test2.cpp
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std::cout << "-----------------------\n testSubgraphs2" << std::endl;
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RWMol *mol = SmilesToMol("C12C3C4C1C1C2C3N41");
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CHECK_INVARIANT(mol, "");
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int nAll = 0;
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int nUnique = 0;
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int i;
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for (i = 1; i < 13; i++) {
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PATH_LIST tmp;
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tmp = findAllSubgraphsOfLengthN(*mol, i);
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nAll += tmp.size();
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tmp = findUniqueSubgraphsOfLengthN(*mol, i);
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nUnique += tmp.size();
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}
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delete mol;
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CHECK_INVARIANT(nAll == 2433, "");
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CHECK_INVARIANT(nUnique == 300, "");
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mol = SmilesToMol("CCC(O)C(c1ccccc1)CC(C)N(C)C");
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CHECK_INVARIANT(mol, "");
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nAll = 0;
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nUnique = 0;
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for (i = 1; i < 18; i++) {
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PATH_LIST tmp;
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tmp = findAllSubgraphsOfLengthN(*mol, i);
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nAll += tmp.size();
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tmp = findUniqueSubgraphsOfLengthN(*mol, i);
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nUnique += tmp.size();
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}
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delete mol;
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CHECK_INVARIANT(nAll == 1990, "");
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CHECK_INVARIANT(nUnique == 907, "");
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std::cout << "Finished" << std::endl;
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}
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void dumpVIV(PATH_LIST v) {
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PATH_LIST::iterator i;
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PATH_TYPE::iterator j;
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for (i = v.begin(); i != v.end(); i++) {
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for (j = i->begin(); j != i->end(); j++) {
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std::cout << *j << " ";
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}
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std::cout << std::endl;
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}
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}
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void testPaths() {
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std::cout << "-----------------------\n Path retrieval" << std::endl;
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// build: CCC(C)CC
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RWMol mol;
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bool updateLabel = true;
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bool takeOwnership = true;
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addBond(0, 1, Bond::SINGLE);
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mol.addBond(1, 2, Bond::SINGLE);
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mol.addBond(2, 3, Bond::SINGLE);
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mol.addBond(2, 4, Bond::SINGLE);
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mol.addBond(3, 5, Bond::SINGLE);
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PATH_LIST tmp;
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//
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// Retrieve using bonds
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//
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tmp = findAllPathsOfLengthN(mol, 1);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllPathsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllPathsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 4, "");
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tmp = findAllPathsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllPathsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.empty(), "");
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tmp = findAllPathsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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//
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// Retrieve using atoms, which gives the results shifted by
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// one (it takes two atoms to make one bond)
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//
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tmp = findAllPathsOfLengthN(mol, 1, false);
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CHECK_INVARIANT(tmp.size() == 6, "");
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tmp = findAllPathsOfLengthN(mol, 2, false);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllPathsOfLengthN(mol, 3, false);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllPathsOfLengthN(mol, 4, false);
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CHECK_INVARIANT(tmp.size() == 4, "");
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tmp = findAllPathsOfLengthN(mol, 5, false);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllPathsOfLengthN(mol, 6, false);
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CHECK_INVARIANT(tmp.empty(), "");
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//
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// try m->n
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//
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INT_PATH_LIST_MAP pths;
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pths = findAllPathsOfLengthsMtoN(mol, 1, 6);
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CHECK_INVARIANT(pths[1].size() == 5, "");
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CHECK_INVARIANT(pths[2].size() == 5, "");
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CHECK_INVARIANT(pths[3].size() == 4, "");
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CHECK_INVARIANT(pths[4].size() == 1, "");
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CHECK_INVARIANT(pths[5].empty(), "");
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CHECK_INVARIANT(pths[6].empty(), "");
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pths = findAllPathsOfLengthsMtoN(mol, 1, 6, false);
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CHECK_INVARIANT(pths[1].size() == 6, "");
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CHECK_INVARIANT(pths[2].size() == 5, "");
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CHECK_INVARIANT(pths[3].size() == 5, "");
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CHECK_INVARIANT(pths[4].size() == 4, "");
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CHECK_INVARIANT(pths[5].size() == 1, "");
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CHECK_INVARIANT(pths[6].empty(), "");
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//
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// add an atom, close the ring and re-check a couple indices:
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// (leaves us with CC1CCCCC1)
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//
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addBond(5, 6, Bond::SINGLE);
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mol.addBond(0, 6, Bond::SINGLE);
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tmp = findAllPathsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 8, "");
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tmp = findAllPathsOfLengthN(mol, 5, false);
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CHECK_INVARIANT(tmp.size() == 8, "");
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std::cout << "Finished" << std::endl;
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}
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void testPaths2() {
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std::cout << "-----------------------\n Path retrieval2" << std::endl;
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// build: CCC(C)CC
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RWMol mol;
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bool updateLabel = true;
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bool takeOwnership = true;
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addBond(0, 1, Bond::SINGLE);
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mol.addBond(1, 2, Bond::SINGLE);
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mol.addBond(2, 3, Bond::SINGLE);
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mol.addBond(2, 0, Bond::SINGLE);
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//
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// Retrieve using bonds
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//
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PATH_LIST tmp = findAllPathsOfLengthN(mol, 3);
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// std::cout << "\n3:" << std::endl;
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// dumpVIV(tmp);
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CHECK_INVARIANT(tmp.size() == 3, "");
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std::cout << "Finished" << std::endl;
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}
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void testUniqueSubgraphs() {
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std::cout << "-----------------------\n Unique Subgraph retrieval"
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<< std::endl;
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// build: CCC(C)CC
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RWMol mol;
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bool updateLabel = true;
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bool takeOwnership = true;
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addAtom(new Atom(6), updateLabel, takeOwnership);
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mol.addBond(0, 1, Bond::SINGLE);
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mol.addBond(1, 2, Bond::SINGLE);
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mol.addBond(2, 3, Bond::SINGLE);
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mol.addBond(2, 4, Bond::SINGLE);
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mol.addBond(3, 5, Bond::SINGLE);
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PATH_LIST tmp;
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PATH_LIST::iterator i;
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tmp = findAllSubgraphsOfLengthN(mol, 1);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findAllSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 2, "");
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tmp = findAllSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 3, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 2, "");
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tmp = findAllSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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// add an H and make sure things don't change:
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mol.addAtom(new Atom(1), updateLabel, takeOwnership);
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mol.addBond(5, 6, Bond::SINGLE);
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tmp = findAllSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 2);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 5, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 3);
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CHECK_INVARIANT(tmp.size() == 2, "");
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tmp = findAllSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 3, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 4);
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CHECK_INVARIANT(tmp.size() == 2, "");
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tmp = findAllSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 5);
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CHECK_INVARIANT(tmp.size() == 1, "");
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tmp = findAllSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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tmp = findUniqueSubgraphsOfLengthN(mol, 6);
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CHECK_INVARIANT(tmp.empty(), "");
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std::cout << "Finished" << std::endl;
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}
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void testUniqueSubgraphs2() {
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// moved here from test2.cpp
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std::cout << "-----------------------\n testUniqueSubgraphs2" << std::endl;
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RWMol *mol = SmilesToMol("O=C(O)CCCC=CC(C1C(O)CC(O)C1(C=CC(O)CCCCC))");
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CHECK_INVARIANT(mol, "");
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int nAll = 0;
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int nUnique = 0;
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for (int i = 1; i < 26; i++) {
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PATH_LIST tmp;
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tmp = findAllSubgraphsOfLengthN(*mol, i);
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// std::cout << i << "\t" << tmp.size();
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nAll += tmp.size();
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tmp = findUniqueSubgraphsOfLengthN(*mol, i);
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// std::cout << "\t" << tmp.size() << std::endl;;
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nUnique += tmp.size();
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}
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CHECK_INVARIANT(nAll == 6435, "");
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CHECK_INVARIANT(nUnique == 5618, "");
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delete mol;
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std::cout << "Finished" << std::endl;
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}
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void testLeak() {
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// moved here from test2.cpp
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std::cout << "-----------------------\n testing for a core leak (Issue 42) "
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<< std::endl;
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RWMol *mol = SmilesToMol("O=C(O)CCCC=CC(C1C(O)CC(O)C1(C=CC(O)CCCCC))");
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CHECK_INVARIANT(mol, "");
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for (int rep = 0; rep < 100; rep++) {
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int nAll = 0;
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int nUnique = 0;
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for (int i = 1; i < 26; i++) {
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PATH_LIST tmp;
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tmp = findAllSubgraphsOfLengthN(*mol, i);
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// std::cout << i << "\t" << tmp.size();
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nAll += tmp.size();
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tmp = findUniqueSubgraphsOfLengthN(*mol, i);
|
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// std::cout << "\t" << tmp.size() << std::endl;;
|
|
nUnique += tmp.size();
|
|
}
|
|
CHECK_INVARIANT(nAll == 6435, "");
|
|
CHECK_INVARIANT(nUnique == 5618, "");
|
|
}
|
|
delete mol;
|
|
std::cout << "Finished" << std::endl;
|
|
}
|
|
|
|
void testRootedSubgraphs() {
|
|
std::cout << "-----------------------\n testRootedSubgraphs" << std::endl;
|
|
{
|
|
RWMol *mol = SmilesToMol("CC1CC1");
|
|
TEST_ASSERT(mol);
|
|
|
|
PATH_LIST tmp;
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 1, false, 0);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 2, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 3, false, 0);
|
|
TEST_ASSERT(tmp.size() == 3);
|
|
tmp = findUniqueSubgraphsOfLengthN(*mol, 2, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findUniqueSubgraphsOfLengthN(*mol, 3, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 3, false, 0);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].size() == 3);
|
|
|
|
// edge case:
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 1, false, 10);
|
|
TEST_ASSERT(tmp.empty());
|
|
|
|
delete mol;
|
|
}
|
|
|
|
{ // tests for sf.net issue 250
|
|
RWMol *mol = SmilesToMol("C1CC1C");
|
|
TEST_ASSERT(mol);
|
|
|
|
PATH_LIST tmp;
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 1, false, 3);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 2, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 3, false, 3);
|
|
TEST_ASSERT(tmp.size() == 3);
|
|
tmp = findUniqueSubgraphsOfLengthN(*mol, 2, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findUniqueSubgraphsOfLengthN(*mol, 3, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 3, false, 3);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].size() == 3);
|
|
|
|
// edge case:
|
|
tmp = findAllSubgraphsOfLengthN(*mol, 1, false, 10);
|
|
TEST_ASSERT(tmp.empty());
|
|
|
|
delete mol;
|
|
}
|
|
|
|
{
|
|
RWMol *mol = SmilesToMol("CC1CC1");
|
|
TEST_ASSERT(mol);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 2, false, 0);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].empty());
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 3, false, 0);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].size() == 3);
|
|
delete mol;
|
|
}
|
|
{ // tests for sf.net issue 250
|
|
RWMol *mol = SmilesToMol("C1CC1C");
|
|
TEST_ASSERT(mol);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 2, false, 3);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].empty());
|
|
tmpm = findAllSubgraphsOfLengthsMtoN(*mol, 1, 3, false, 3);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 2);
|
|
TEST_ASSERT(tmpm[3].size() == 3);
|
|
delete mol;
|
|
}
|
|
|
|
std::cout << "Finished" << std::endl;
|
|
}
|
|
|
|
void testRootedPaths() {
|
|
std::cout << "-----------------------\n testRootedPaths" << std::endl;
|
|
{
|
|
RWMol *mol = SmilesToMol("CC1CC1");
|
|
TEST_ASSERT(mol);
|
|
|
|
PATH_LIST tmp;
|
|
|
|
// bond paths:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, true, false, 0);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 2, true, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllPathsOfLengthN(*mol, 3, true, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
// edge case:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, true, false, 10);
|
|
TEST_ASSERT(tmp.empty());
|
|
|
|
// atom paths:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 2, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 3, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllPathsOfLengthN(*mol, 4, false, false, 0);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
delete mol;
|
|
}
|
|
|
|
{ // tests for sf.net issue 250
|
|
RWMol *mol = SmilesToMol("C1CC1C");
|
|
TEST_ASSERT(mol);
|
|
|
|
PATH_LIST tmp;
|
|
|
|
// bond paths:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, true, false, 3);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 2, true, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllPathsOfLengthN(*mol, 3, true, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
// edge case:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, true, false, 10);
|
|
TEST_ASSERT(tmp.empty());
|
|
|
|
// atom paths:
|
|
tmp = findAllPathsOfLengthN(*mol, 1, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 2, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 1);
|
|
tmp = findAllPathsOfLengthN(*mol, 3, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
tmp = findAllPathsOfLengthN(*mol, 4, false, false, 3);
|
|
TEST_ASSERT(tmp.size() == 2);
|
|
|
|
delete mol;
|
|
}
|
|
|
|
{
|
|
RWMol *mol = SmilesToMol("CC1CC1");
|
|
TEST_ASSERT(mol);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllPathsOfLengthsMtoN(*mol, 1, 2, false, false, 0);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 1);
|
|
TEST_ASSERT(tmpm[3].empty());
|
|
tmpm = findAllPathsOfLengthsMtoN(*mol, 1, 3, false, false, 0);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 1);
|
|
TEST_ASSERT(tmpm[3].size() == 2);
|
|
delete mol;
|
|
}
|
|
{ // tests for sf.net issue 250
|
|
RWMol *mol = SmilesToMol("C1CC1C");
|
|
TEST_ASSERT(mol);
|
|
|
|
INT_PATH_LIST_MAP tmpm;
|
|
tmpm = findAllPathsOfLengthsMtoN(*mol, 1, 2, false, false, 3);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 1);
|
|
TEST_ASSERT(tmpm[3].empty());
|
|
tmpm = findAllPathsOfLengthsMtoN(*mol, 1, 3, false, false, 3);
|
|
TEST_ASSERT(tmpm[1].size() == 1);
|
|
TEST_ASSERT(tmpm[2].size() == 1);
|
|
TEST_ASSERT(tmpm[3].size() == 2);
|
|
delete mol;
|
|
}
|
|
|
|
std::cout << "Finished" << std::endl;
|
|
}
|
|
|
|
// -------------------------------------------------------------------
|
|
int main() {
|
|
#if 1
|
|
testSubgraphs();
|
|
testSubgraphs2a();
|
|
testSubgraphs2();
|
|
testPaths();
|
|
testPaths2();
|
|
testUniqueSubgraphs();
|
|
testUniqueSubgraphs2();
|
|
testRootedSubgraphs();
|
|
testRootedPaths();
|
|
#endif
|
|
// testLeak();
|
|
return 0;
|
|
}
|