/**
* Generates a shortest path based BitSet fingerprint for the given AtomContainer.
*
* @param ac The AtomContainer for which a fingerprint is generated
* @exception CDKException if there error in aromaticity perception or other CDK functions
* @return A {@link BitSet} representing the fingerprint
*/
@Override
public IBitFingerprint getBitFingerprint(IAtomContainer ac) throws CDKException {
IAtomContainer atomContainer = null;
try {
atomContainer = (IAtomContainer) ac.clone();
} catch (CloneNotSupportedException ex) {
logger.error("Failed to clone the molecule:", ex);
}
Aromaticity.cdkLegacy().apply(atomContainer);
BitSet bitSet = new BitSet(fingerprintLength);
if (!ConnectivityChecker.isConnected(atomContainer)) {
IAtomContainerSet partitionedMolecules =
ConnectivityChecker.partitionIntoMolecules(atomContainer);
for (IAtomContainer container : partitionedMolecules.atomContainers()) {
addUniquePath(container, bitSet);
}
} else {
addUniquePath(atomContainer, bitSet);
}
return new BitSetFingerprint(bitSet);
}
