void testHasPropMatch() {
QueryAtom qA;
qA.setQuery(makeHasPropQuery<Atom>("foo"));
Atom a1(6);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<int>("foo", 1);
TEST_ASSERT(qA.Match(&a1));
}
void testHasPropWithDoubleValueMatch() {
{
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, double>("foo", 2));
Atom a1(6);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<double>("foo", 1);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<double>("foo", 2);
TEST_ASSERT(qA.Match(&a1));
}
{
QueryBond qA;
qA.setQuery(makePropQuery<Bond, double>("foo", 2));
Bond a1;
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<double>("foo", 1);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<double>("foo", 2);
TEST_ASSERT(qA.Match(&a1));
}
}
void testHasPropWithValueMatch() {
{
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, int>("foo", 2));
Atom a1(6);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<int>("foo", 1);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<int>("foo", 2);
TEST_ASSERT(qA.Match(&a1));
a1.clearProp("foo");
a1.setProp<double>("foo", 2);
TEST_ASSERT(!qA.Match(&a1));
}
{
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, std::string>("foo", "bar"));
Atom a1(6);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<std::string>("foo", "bar");
TEST_ASSERT(qA.Match(&a1));
}
{
QueryBond qA;
qA.setQuery(makePropQuery<Bond, int>("foo", 2));
Bond a1;
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<int>("foo", 1);
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<int>("foo", 2);
TEST_ASSERT(qA.Match(&a1));
a1.clearProp("foo");
a1.setProp<double>("foo", 2);
TEST_ASSERT(!qA.Match(&a1));
}
{
QueryBond qA;
qA.setQuery(makePropQuery<Bond, std::string>("foo", "bar"));
Bond a1;
TEST_ASSERT(!qA.Match(&a1));
a1.setProp<std::string>("foo", "bar");
TEST_ASSERT(qA.Match(&a1));
}
}
void testQualifiedQueries() {
BOOST_LOG(rdErrorLog)
<< "---------------------- Test queries using qualifiers instead of =="
<< std::endl;
RWMol *m = SmilesToMol("CNO");
{
QueryAtom qA;
qA.setQuery(makeAtomNumQuery<ATOM_GREATER_QUERY>(7, "test"));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(0)));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(1)));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(2)));
}
{
QueryAtom qA;
qA.setQuery(makeAtomNumQuery<ATOM_GREATEREQUAL_QUERY>(7, "test"));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(0)));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(1)));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(2)));
}
{
QueryAtom qA;
qA.setQuery(makeAtomNumQuery<ATOM_LESS_QUERY>(7, "test"));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(0)));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(1)));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(2)));
}
{
QueryAtom qA;
qA.setQuery(makeAtomNumQuery<ATOM_LESSEQUAL_QUERY>(7, "test"));
TEST_ASSERT(!qA.Match(m->getAtomWithIdx(0)));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(1)));
TEST_ASSERT(qA.Match(m->getAtomWithIdx(2)));
}
delete m;
BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
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;
}
void test1() {
BOOST_LOG(rdErrorLog) << "---------------------- Test1" << std::endl;
Mol qM;
Mol m;
Atom *a = new Atom(6);
// we copy in addAtom, so this is safe
m.addAtom(a);
m.addAtom(a);
delete a;
m.addBond(0, 1, Bond::SINGLE);
a = new Atom(8);
m.addAtom(a);
delete a;
m.addBond(1, 2, Bond::DOUBLE);
MolOps::sanitizeMol(m);
QueryAtom *qA = new QueryAtom(6);
CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(0)), "");
CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(1)), "");
CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(2)), "");
qA->expandQuery(makeAtomImplicitValenceQuery(3));
CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(0)), "");
CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(1)), "");
CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(2)), "");
qM.addAtom(qA);
delete qA;
qA = new QueryAtom(6);
qA->expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR);
qM.addAtom(qA);
delete qA;
qM.addAtom(new QueryAtom(8), true, true);
// Atom::ATOM_SPTR qA(new QueryAtom(6));
QueryBond *qB;
qB = new QueryBond(Bond::UNSPECIFIED);
qB->setOwningMol(qM);
qB->setBeginAtomIdx(0);
qB->setEndAtomIdx(1);
CHECK_INVARIANT(qB->Match(m.getBondWithIdx(0)), "");
CHECK_INVARIANT(qB->Match(m.getBondWithIdx(1)), "");
qM.addBond(qB, true);
qB = new QueryBond(Bond::DOUBLE);
qB->setOwningMol(qM);
qB->setBeginAtomIdx(1);
qB->setEndAtomIdx(2);
qM.addBond(qB, true);
CHECK_INVARIANT(qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(0)), "");
CHECK_INVARIANT(!qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(1)), "");
CHECK_INVARIANT(!qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(2)), "");
CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(0)), "");
CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(1)), "");
CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(2)), "");
CHECK_INVARIANT(!qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(0)), "");
CHECK_INVARIANT(!qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(1)), "");
CHECK_INVARIANT(qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(2)), "");
CHECK_INVARIANT(qM.getBondWithIdx(0)->Match(m.getBondWithIdx(0)), "");
CHECK_INVARIANT(qM.getBondWithIdx(0)->Match(m.getBondWithIdx(1)), "");
CHECK_INVARIANT(!qM.getBondWithIdx(1)->Match(m.getBondWithIdx(0)), "");
CHECK_INVARIANT(qM.getBondWithIdx(1)->Match(m.getBondWithIdx(1)), "");
BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
