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)); }