C++ (Cpp) QueryAtom::getQuery Exemples

Exemple #1

Fichier : querytest.cpp Projet : abradle/rdkit

void testExtraAtomQueries() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test extra atom queries"
                        << std::endl;

  {  // radicals
    QueryAtom qA;
    qA.setQuery(makeAtomNumRadicalElectronsQuery(1));
    Atom a1(6);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setNumRadicalElectrons(1);
    TEST_ASSERT(qA.Match(&a1));
    a1.setNumRadicalElectrons(2);
    TEST_ASSERT(!qA.Match(&a1));
    qA.getQuery()->setNegation(true);
    TEST_ASSERT(qA.Match(&a1));
    a1.setNumRadicalElectrons(0);
    TEST_ASSERT(qA.Match(&a1));
    a1.setNumRadicalElectrons(1);
    TEST_ASSERT(!qA.Match(&a1));
  }
  {  // chiral tags
    QueryAtom qA;
    qA.setQuery(makeAtomHasChiralTagQuery());
    Atom a1(6);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CW);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CCW);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_OTHER);
    TEST_ASSERT(qA.Match(&a1));
    qA.getQuery()->setNegation(true);
    a1.setChiralTag(Atom::CHI_UNSPECIFIED);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CCW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_OTHER);
    TEST_ASSERT(!qA.Match(&a1));
  }

  {  // missing chiral tags
    QueryAtom qA;
    qA.setQuery(makeAtomMissingChiralTagQuery());
    Atom a1(6);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CCW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_OTHER);
    TEST_ASSERT(!qA.Match(&a1));

    a1.setChiralTag(Atom::CHI_UNSPECIFIED);
    a1.setProp(common_properties::_ChiralityPossible, 1);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CCW);
    TEST_ASSERT(!qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_OTHER);
    TEST_ASSERT(!qA.Match(&a1));

    qA.getQuery()->setNegation(true);
    a1.clearProp(common_properties::_ChiralityPossible);
    a1.setChiralTag(Atom::CHI_UNSPECIFIED);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CW);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_TETRAHEDRAL_CCW);
    TEST_ASSERT(qA.Match(&a1));
    a1.setChiralTag(Atom::CHI_OTHER);
    TEST_ASSERT(qA.Match(&a1));

    a1.setChiralTag(Atom::CHI_UNSPECIFIED);
    a1.setProp(common_properties::_ChiralityPossible, 1);
    TEST_ASSERT(!qA.Match(&a1));
  }

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}

Exemple #2

Fichier : Queries.cpp Projet : ASKCOS/rdkit

QueryAtom *HasPropQueryAtom(const std::string &propname, bool negate) {
  QueryAtom *res = new QueryAtom();
  res->setQuery(makeHasPropQuery<Atom>(propname));
  if (negate) res->getQuery()->setNegation(true);
  return res;
}