Class Pharmacophore3D


  • @PublicAPI
    public class Pharmacophore3D
    extends Object
    3D Pharmacophore representation for 3D alignments.
    • Constructor Detail

      • Pharmacophore3D

        public Pharmacophore3D​(Molecule pharmacophore,
                               int[] atomTypes)
      • Pharmacophore3D

        public Pharmacophore3D()
      • Pharmacophore3D

        @Deprecated
        public Pharmacophore3D​(Molecule m)
        Deprecated.
        Use Pharmacophore3DGenerator instead.
        Parameters:
        m -
    • Method Detail

      • typeLabel

        public static String typeLabel​(int t)
      • getPharmacophore

        public Molecule getPharmacophore()
      • isDonor

        public static boolean isDonor​(int t)
      • isAliphaticRC

        public static boolean isAliphaticRC​(int t)
      • isAromaticRC

        public static boolean isAromaticRC​(int t)
      • labelAsAnchor

        public static int labelAsAnchor​(int t)
      • isAnchor

        public static boolean isAnchor​(int t)
      • withoutType

        public static int withoutType​(int tOrig,
                                      int tRemove)
      • isAcceptor

        public static boolean isAcceptor​(int t)
      • isAromatic

        public static boolean isAromatic​(int t)
      • isHydrophobic

        public static boolean isHydrophobic​(int t)
      • isPositive

        public static boolean isPositive​(int t)
      • isNegative

        public static boolean isNegative​(int t)
      • isH

        public static boolean isH​(int t)
      • isLP

        public static boolean isLP​(int t)
      • getColors

        public int[] getColors()