Class Pharmacophore3D

java.lang.Object
chemaxon.marvin.alignment.Pharmacophore3D

@PublicAPI public class Pharmacophore3D extends Object
3D Pharmacophore representation for 3D alignments.
  • Field Details

  • Constructor Details

    • Pharmacophore3D

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

      public Pharmacophore3D()
    • Pharmacophore3D

      @Deprecated public Pharmacophore3D(Molecule m)
      Deprecated.
      Use Pharmacophore3DGenerator instead.
  • Method Details

    • 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()
    • create

      public static Molecule create(Molecule m)
    • toString

      public String toString()
      Overrides:
      toString in class Object