Class PolarSurfaceAreaPredictor

  • Direct Known Subclasses:
    TotalSurfaceAreaPredictor

    public class PolarSurfaceAreaPredictor
    extends java.lang.Object
    This class predicts the topological polar surface area (TPSA) of a molecule as a sum of contributions of its polar atom-types. The method was published by Peter Ertl, Bernhard Rohde and Paul Selzer in J. Med. Chem. 2000, 43, 3714-3717.
    • Field Detail

      • cPolarAtomTypeName

        protected static final java.lang.String[] cPolarAtomTypeName
    • Constructor Detail

      • PolarSurfaceAreaPredictor

        public PolarSurfaceAreaPredictor()
    • Method Detail

      • getPolarAtomTypeCount

        public static int getPolarAtomTypeCount()
      • assessPSA

        public float assessPSA​(StereoMolecule mol)
        Calculates the topological polar surface area (TPSA) of a molecule as a sum of contributions of its polar atom-types. This method uses the polar atom contributions originally published by Peter Ertl et al. in J. Med. Chem. 2000, 43, 3714-3717.
        Parameters:
        mol -
        Returns:
      • getPolarAtomTypeCounts

        public int[] getPolarAtomTypeCounts​(StereoMolecule mol)