Class PharmacophoreAngleBond

All Implemented Interfaces:
Serializable, Cloneable, IBond, ICDKObject, IChemObject, IElectronContainer

public class PharmacophoreAngleBond extends Bond
Represents an angle relationship between three pharmacophore groups.
Author:
Rajarshi Guha
See Also:
Source code:
main
Belongs to CDK module:
pcore
Keywords:
pharmacophore, 3D isomorphism
  • Constructor Details

    • PharmacophoreAngleBond

      public PharmacophoreAngleBond(PharmacophoreAtom patom1, PharmacophoreAtom patom2, PharmacophoreAtom patom3)
      Create a pharmacophore distance constraint.
      Parameters:
      patom1 - The first pharmacophore group
      patom2 - The second pharmacophore group
      patom3 - The third pharmacophore group
  • Method Details

    • getBondLength

      public double getBondLength()
      Get the angle between the three pharmacophore groups that make up the constraint.
      Returns:
      The angle in degrees between the two groups