Class CLogPPredictor


  • public class CLogPPredictor
    extends java.lang.Object
    • Field Detail

      • ATOM_TYPE

        protected static final long[] ATOM_TYPE
      • INCREMENT

        protected static final float[] INCREMENT
    • Constructor Detail

      • CLogPPredictor

        public CLogPPredictor()
    • Method Detail

      • assessCLogP

        public float assessCLogP​(StereoMolecule mol)
        Ambiguous bonds are normalized.
        Parameters:
        mol -
        Returns:
      • getCLogPIncrements

        public void getCLogPIncrements​(StereoMolecule mol,
                                       float[] increment)
        Normalizes ambiguous bonds and assigns cLogP increments to every atom based on its enhanced atom type.
        Parameters:
        mol -
        increment - not smaller than non-H atom count of mol