Class MMFF94PartialCharges

java.lang.Object
org.openscience.cdk.charges.MMFF94PartialCharges
All Implemented Interfaces:
IChargeCalculator, IElectronicPropertyCalculator

public class MMFF94PartialCharges extends Object implements IChargeCalculator
The calculation of the MMFF94 partial charges. Charges are stored as atom properties ("MMFF94charge") for an AtomContainer ac, values are calculated with:
  HydrogenAdder hAdder = new HydrogenAdder();
  SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
  IAtomContainer ac = sp.parseSmiles("CC");
  hAdder.addExplicitHydrogensToSatisfyValency((Molecule)ac);
  MMFF94PartialCharges mmff = new MMFF94PartialCharges();
  mmff.assignMMFF94PartialCharges(ac);
  
and for each atom, the value is given by:
  ( (Double)atom.getProperty("MMFF94charge") ).doubleValue().
  
Note: This class delegates to Mmff and charges are also assigned directly to the atom attribute IAtom.getCharge().
Author:
mfe4, chhoppe
See Also:
Source code:
main
Belongs to CDK module:
forcefield
Created on:
2004-11-03