@Test public void testEmpty() throws Exception { IAtomContainer mol = DefaultChemObjectBuilder.getInstance().newInstance(IAtomContainer.class); MoleculeSignature signature = new MoleculeSignature(mol); String signatureString = signature.toCanonicalString(); String expected = ""; Assert.assertEquals(expected, signatureString); }
@Test public void fromSignatureStringTest() { String signatureString = molSig.toCanonicalString(); IAtomContainer reconstructed = MoleculeSignature.fromSignatureString(signatureString, builder); Assert.assertEquals(mol.getAtomCount(), reconstructed.getAtomCount()); }
public String canonicalStringFromSmiles(String smiles) throws InvalidSmilesException { IAtomContainer mol = parser.parseSmiles(smiles); MoleculeSignature signature = new MoleculeSignature(mol); return signature.toCanonicalString(); }