Logo Search packages:      
Sourcecode: cdk version File versions  Download package

BitSet org::openscience::cdk::fingerprint::Fingerprinter::getFingerprint ( IAtomContainer  ac,
AllRingsFinder  ringFinder 
) throws Exception [inline, inherited]

Generates a fingerprint of the default size for the given AtomContainer.

ac The AtomContainer for which a Fingerprint is generated
Exception Description of the Exception

Definition at line 123 of file Fingerprinter.java.

References org::openscience::cdk::tools::LoggingTool::debug(), and org::openscience::cdk::fingerprint::Fingerprinter::findPathes().

Referenced by org::openscience::cdk::fingerprint::Fingerprinter::getFingerprint(), and org::openscience::cdk::fingerprint::ExtendedFingerprinter::getFingerprint().

            String path = null;
            int position = -1;
            logger.debug("Entering Fingerprinter");
            logger.debug("Starting Aromaticity Detection");
            long before = System.currentTimeMillis();
            HueckelAromaticityDetector.detectAromaticity(ac, false, ringFinder);
            long after = System.currentTimeMillis();
            logger.debug("time for aromaticity calculation: " + (after - before) + " milliseconds");
            logger.debug("Finished Aromaticity Detection");
            Map paths = findPathes(ac, searchDepth);
            BitSet bs = new BitSet(size);
            for (Iterator e = paths.values().iterator(); e.hasNext(); )
                  path = (String)e.next();
                  position = new java.util.Random(path.hashCode()).nextInt(size);
                  logger.debug("Setting bit " + position + " for " + path);
            return bs;

Generated by  Doxygen 1.6.0   Back to index