Class FingerPrintGenerator


  • public class FingerPrintGenerator
    extends java.lang.Object
    Generator of a path-based Fingerprint Not thread safe!
    • Constructor Detail

      • FingerPrintGenerator

        public FingerPrintGenerator()
    • Method Detail

      • getFingerprint

        public java.util.BitSet getFingerprint​(StereoMolecule mol)
        Generates a fingerprint of the default size for the given ExtendedMolecule
        Parameters:
        mol - The ExtendedMolecule for which a Fingerprint is generated
        Returns:
        The Fingerprint (A one-dimensional bit array)
      • getFingerprint

        public java.util.BitSet getFingerprint​(StereoMolecule mol,
                                               int size)
        Generates the fingerprint of a molecule
        Parameters:
        mol - The ExtendedMolecule for which a Fingerprint is generated
        size - The desired size of the fingerprint
        Returns:
        The Fingerprint (A one-dimensional bit array)
      • getBitSetBits

        public static byte[] getBitSetBits​(java.util.BitSet bs)
      • main

        public static void main​(java.lang.String[] args)