/** * Constructor for the IsomorphismTester object */ public IsomorphismTester(IAtomContainer mol) throws NoSuchAtomException { setBaseTable(mol); }
/** * Checks whether a given molecule is isomorphic with the one * that has been assigned to this IsomorphismTester at construction time. * * @param mol1 A first molecule to check against the second one * @param mol2 A second molecule to check against the first * @return True, if the two molecules are isomorphic */ public boolean isIsomorphic(IAtomContainer mol1, IAtomContainer mol2) { setBaseTable(mol1); return isIsomorphic(mol2); }