Class Charge


  • public class Charge
    extends java.lang.Object
    The charge class provides static functions for calculating formal and partial charges on a molecule.
    • Constructor Summary

      Constructors 
      Constructor Description
      Charge()  
    • Constructor Detail

      • Charge

        public Charge()
    • Method Detail

      • getFormalCharges

        public static double[] getFormalCharges​(MMFFMolecule mol)
        Computes the MMFF formal charges for a molecules atoms.
        Parameters:
        mol - The molecule to work on.
        Returns:
        An array of formal charges indexed on the molecules atom indices.
      • getCharges

        public static double[] getCharges​(Tables table,
                                          MMFFMolecule mol)
        Computes the partial MMFF charges.
        Parameters:
        mol - The molecule to work on.
        Returns:
        An array of partial charges, indexed by the atom indices from the molecule 'mol'.
      • degree

        public static int degree​(MMFFMolecule mol,
                                 int atom)