Package com.actelion.research.chem.docking

Class ScoringTask

  • public class ScoringTask
extends java.lang.Object

    • Constructor Summary

      Constructors 
      Constructor Description
      ScoringTask()  

    • Method Summary

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static double calcScore​(StereoMolecule receptor, int probeAtomType, Coordinates c, int[] receptorAtomTypes)
      calculate interaction of probe atom with receptor
      static double calcScore​(StereoMolecule receptor, StereoMolecule ligand, int[] receptorAtomTypes, int[] ligandAtomTypes)  

      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

    • Constructor Detail

      • ScoringTask

        public ScoringTask()

    • Method Detail

      • calcScore

        public static double calcScore​(StereoMolecule receptor,
                               StereoMolecule ligand,
                               int[] receptorAtomTypes,
                               int[] ligandAtomTypes)
        Parameters:
        receptor -
        ligand -
        receptorAtomTypes -
        ligandAtomTypes -
        Returns:

      • calcScore

        public static double calcScore​(StereoMolecule receptor,
                               int probeAtomType,
                               Coordinates c,
                               int[] receptorAtomTypes)
        calculate interaction of probe atom with receptor
        Parameters:
        receptor -
        probeAtomType -
        c -
        receptorAtomTypes -
        ligandAtomTypes -
        grid -
        Returns: