@Test
public void testBondPermutation() throws CDKException {
IAtomContainer pamine = makePropylAmine();
ShortestPathFingerprinter fp = new ShortestPathFingerprinter();
IBitFingerprint bs1 = fp.getBitFingerprint(pamine);
AtomContainerBondPermutor acp = new AtomContainerBondPermutor(pamine);
while (acp.hasNext()) {
IAtomContainer container = acp.next();
IBitFingerprint bs2 = fp.getBitFingerprint(container);
Assert.assertTrue(bs1.equals(bs2));
}
}
@Test
public void testBondPermutation2() throws CDKException {
IAtomContainer pamine = TestMoleculeFactory.makeCyclopentane();
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(pamine);
ShortestPathFingerprinter fp = new ShortestPathFingerprinter();
IBitFingerprint bs1 = fp.getBitFingerprint(pamine);
AtomContainerBondPermutor acp = new AtomContainerBondPermutor(pamine);
while (acp.hasNext()) {
IAtomContainer container = acp.next();
IBitFingerprint bs2 = fp.getBitFingerprint(container);
Assert.assertTrue(bs1.equals(bs2));
}
}
/** A unit test for JUnit */
@Test
public void testBondPermutation() {
IAtomContainer mol = new AtomContainer();
mol.addAtom(new Atom("S"));
mol.addAtom(new Atom("O"));
mol.addAtom(new Atom("O"));
mol.addAtom(new Atom("O"));
mol.addAtom(new Atom("O"));
mol.addBond(0, 1, IBond.Order.DOUBLE);
mol.addBond(0, 2, IBond.Order.DOUBLE);
mol.addBond(0, 3, IBond.Order.SINGLE);
mol.addBond(0, 4, IBond.Order.SINGLE);
mol.getAtom(3).setImplicitHydrogenCount(1);
mol.getAtom(4).setImplicitHydrogenCount(1);
AtomContainerBondPermutor acbp = new AtomContainerBondPermutor(mol);
SmilesGenerator sg = new SmilesGenerator();
String smiles = "";
String oldSmiles = sg.createSMILES(mol);
while (acbp.hasNext()) {
smiles = sg.createSMILES(new AtomContainer((AtomContainer) acbp.next()));
// logger.debug(smiles);
Assert.assertEquals(oldSmiles, smiles);
}
}