Package org.openscience.cdk.fingerprint

Class ShortestPathFingerprinter

  • All Implemented Interfaces:
    Serializable, IFingerprinter
    public class ShortestPathFingerprinter
extends AbstractFingerprinter
implements IFingerprinter, Serializable
    Generates a fingerprint for a given IAtomContainer. Fingerprints are one-dimensional bit arrays, where bits are set according to a the occurrence of a particular structural feature (See for example the Daylight inc. theory manual for more information). Fingerprints are a means for determining the similarity of chemical structures, some fingerprints (not this one) allow database pre-screening for substructure searches. 
    
 A fingerprint is generated for an AtomContainer with this code:
 It is recommended to use atomtyped container before generating the fingerprints.

 For example: AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(atomContainer);

   AtomContainer molecule = new AtomContainer();
   AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(atomContainer);
   IFingerprinter fingerprinter = new ShortestPathFingerprinter();
   IBitFingerprint fingerprint = fingerprinter.getFingerprint(molecule);
   fingerprint.fingerprintLength(); // returns 1024 by default
   fingerprint.length(); // returns the highest set bit

    The FingerPrinter calculates fingerprint based on the Shortest Paths between two atoms. It also takes into account ring system, charges etc while generating a fingerprint.

    The FingerPrinter assumes that hydrogens are explicitly given! Furthermore, if pseudo atoms or atoms with malformed symbols are present, their atomic number is taken as one more than the last element currently supported in PeriodicTable.


    Important! this fingerprint can not be used for substructure screening.
    Author:
    Syed Asad Rahman (2012)
    See Also:
    Serialized Form
    Source code:
    main
    Belongs to CDK module:
    fingerprint
    Keywords:
    fingerprint, similarity