@ 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 .