iSet.addAtomContainer(molPi); gasteigerFactors = pepe.assignrPiMarsilliFactors(iSet);
iSet.addAtomContainer(molPi); gasteigerFactors = pepe.assignrPiMarsilliFactors(iSet);
/** * */ @Test public void testAssignrPiMarsilliFactors_IAtomContainerSet() throws Exception { GasteigerPEPEPartialCharges peoe = new GasteigerPEPEPartialCharges(); IAtomContainer molecule = builder.newInstance(IAtomContainer.class); molecule.addAtom(new Atom("C")); molecule.addAtom(new Atom("F")); molecule.addBond(0, 1, IBond.Order.SINGLE); addExplicitHydrogens(molecule); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule); lpcheck.saturate(molecule); for (Iterator<IAtom> it = molecule.atoms().iterator(); it.hasNext();) it.next().setCharge(0.0); IAtomContainerSet set = builder.newInstance(IAtomContainerSet.class); set.addAtomContainer(molecule); set.addAtomContainer(molecule); addExplicitHydrogens(molecule); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule); lpcheck.saturate(molecule); Assert.assertNotNull(peoe.assignrPiMarsilliFactors(set)); } }