Class Bond


  • public class Bond
    extends java.lang.Object
    The bond type class provides static functions for getting the MMFF bond type (either by bond or by the atoms of a bond).
    • Constructor Summary

      Constructors 
      Constructor Description
      Bond()  
    • Method Summary

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static int getType​(Tables table, MMFFMolecule mol, int bond)
      Returns the MMFF bond type of a bond on a molecule.
      static int getType​(Tables table, MMFFMolecule mol, int atom1, int atom2)
      Returns the MMFF bond type of a bond on a molecule.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Bond

        public Bond()
    • Method Detail

      • getType

        public static int getType​(Tables table,
                                  MMFFMolecule mol,
                                  int bond)
        Returns the MMFF bond type of a bond on a molecule. This function assumes that a valid bond is passed for the molecule.
        Parameters:
        mol - The molecule that contains the bond.
        bond - The bond to be typed.
        Returns:
        The MMFF bond type.
      • getType

        public static int getType​(Tables table,
                                  MMFFMolecule mol,
                                  int atom1,
                                  int atom2)
        Returns the MMFF bond type of a bond on a molecule. This function assumes that both atoms passed are valid and have a valid bond between them.
        Parameters:
        mol - The molecule that contains the bond.
        atom1 - The first atom of the bond.
        atom2 - The second atom of the bond.
        Returns:
        The MMFF bond type.