public void TestBondPermutation() { IAtomContainer pamine = MakePropylAmine(); ShortestPathFingerprinter fp = new ShortestPathFingerprinter(); IBitFingerprint bs1 = fp.GetBitFingerprint(pamine); AtomContainerBondPermutor acp = new AtomContainerBondPermutor(pamine); while (acp.MoveNext()) { IAtomContainer container = acp.Current; IBitFingerprint bs2 = fp.GetBitFingerprint(container); Assert.IsTrue(bs1.Equals(bs2)); } }
public void TestBondPermutation2() { IAtomContainer pamine = TestMoleculeFactory.MakeCyclopentane(); Fingerprinter fp = new Fingerprinter(); IBitFingerprint bs1 = fp.GetBitFingerprint(pamine); AtomContainerBondPermutor acp = new AtomContainerBondPermutor(pamine); while (acp.MoveNext()) { IAtomContainer container = acp.Current; IBitFingerprint bs2 = fp.GetBitFingerprint(container); Assert.IsTrue(bs1.Equals(bs2)); } }
public void TestBondPermutation2() { IAtomContainer pamine = TestMoleculeFactory.MakeCyclopentane(); AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(pamine); ShortestPathFingerprinter fp = new ShortestPathFingerprinter(); IBitFingerprint bs1 = fp.GetBitFingerprint(pamine); AtomContainerBondPermutor acp = new AtomContainerBondPermutor(pamine); while (acp.MoveNext()) { IAtomContainer container = acp.Current; IBitFingerprint bs2 = fp.GetBitFingerprint(container); Assert.IsTrue(bs1.Equals(bs2)); } }