public void TestMatches()
{
PharmacophoreAtom patom1 = new PharmacophoreAtom("[CX2]N", "Amine", Vector3.Zero);
PharmacophoreAtom patom2 = new PharmacophoreAtom("c1ccccc1", "Aromatic", new Vector3(1, 1, 1));
PharmacophoreBond pbond = new PharmacophoreBond(patom1, patom2);
PharmacophoreQueryAtom qatom1 = new PharmacophoreQueryAtom("Amine", "[CX2]N");
PharmacophoreQueryAtom qatom2 = new PharmacophoreQueryAtom("aromatic", "c1ccccc1");
PharmacophoreQueryBond qbond1 = new PharmacophoreQueryBond(qatom1, qatom2, 1.0, 2.0);
PharmacophoreQueryBond qbond2 = new PharmacophoreQueryBond(qatom1, qatom2, 1.732);
PharmacophoreQueryBond qbond3 = new PharmacophoreQueryBond(qatom1, qatom2, 0.1, 1.0);
Assert.IsTrue(qbond1.Matches(pbond));
Assert.IsTrue(qbond2.Matches(pbond));
Assert.IsFalse(qbond3.Matches(pbond));
}
public void TestMatches()
{
PharmacophoreAtom patom1 = new PharmacophoreAtom("[CX2]N", "Amine", new Vector3(1, 1, 1));
PharmacophoreAtom patom2 = new PharmacophoreAtom("c1ccccc1", "Aromatic", Vector3.Zero);
PharmacophoreAtom patom3 = new PharmacophoreAtom("C", "Blah", new Vector3(1, 0, 0));
PharmacophoreAngleBond pbond = new PharmacophoreAngleBond(patom1, patom2, patom3);
PharmacophoreQueryAtom qatom1 = new PharmacophoreQueryAtom("Amine", "[CX2]N");
PharmacophoreQueryAtom qatom2 = new PharmacophoreQueryAtom("aromatic", "c1ccccc1");
PharmacophoreQueryAtom qatom3 = new PharmacophoreQueryAtom("blah", "C");
PharmacophoreQueryAngleBond qbond1 = new PharmacophoreQueryAngleBond(qatom1, qatom2, qatom3, 54.735);
PharmacophoreQueryAngleBond qbond2 = new PharmacophoreQueryAngleBond(qatom1, qatom2, qatom3, 50, 60);
PharmacophoreQueryAngleBond qbond3 = new PharmacophoreQueryAngleBond(qatom1, qatom2, qatom3, 60, 80);
PharmacophoreQueryBond qbond4 = new PharmacophoreQueryBond(qatom1, qatom2, 1, 2);
Assert.IsTrue(qbond1.Matches(pbond));
Assert.IsTrue(qbond2.Matches(pbond));
Assert.IsFalse(qbond3.Matches(pbond));
Assert.IsFalse(qbond4.Matches(pbond));
}
