/** * 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() */ @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); }