Class ChemPLP


  • public class ChemPLP
    extends AbstractScoringEngine
    Implementation of ChemPLP scoring function as described in: doi: 10.1021/ci800298z THIS SCORING FUNCTION REQUIRES EXPLICIT HYDROGENS TO BE PRESENT!
    Author:
    joel
    • Constructor Detail

      • ChemPLP

        public ChemPLP​(Molecule3D receptor,
                       java.util.Set<java.lang.Integer> bindingSiteAtoms,
                       MoleculeGrid grid)
    • Method Detail

      • identifyHBondFunctionality

        public static void identifyHBondFunctionality​(StereoMolecule mol,
                                                      java.util.Set<java.lang.Integer> acceptors,
                                                      java.util.Set<java.lang.Integer> donorHs,
                                                      java.util.Set<java.lang.Integer> donors,
                                                      java.util.Set<java.lang.Integer> metals,
                                                      java.util.Set<java.lang.Integer> chargedAcceptors,
                                                      java.util.Set<java.lang.Integer> chargedDonorHs)