@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();
}
