@Override
    public IBitFingerprint getBitFingerprint(IAtomContainer atomContainer) throws CDKException {
        generateFp(atomContainer);
        BitSet fp = new BitSet(FP_SIZE);
        for (int i = 0; i < FP_SIZE; i++) {
            if (isBitOn(i)) fp.set(i);
        }
        return new BitSetFingerprint(fp);
    }
@ Override public IBitFingerprint getBitFingerprint ( IAtomContainer atomContainer ) throws CDKException { generateFp ( atomContainer ) ; BitSet fp = new BitSet ( FP_SIZE ) ; for ( int i = 0 ; i < FP_SIZE ; i ++ ) { if ( isBitOn ( i ) ) fp . set ( i ) ; } return new BitSetFingerprint ( fp ) ; }
Calculate 881 bit Pubchem fingerprint for a molecule.

See
<a href="ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt">here</a>
for a description of each bit position.

@param atomContainer the molecule to consider
@return the fingerprint
@throws CDKException if there is an error during substructure
searching or atom typing
@see #getFingerprintAsBytes()