Class InductivePartialCharges

    • Method Detail

      • assignInductivePartialCharges

        public IAtomContainer assignInductivePartialCharges​(IAtomContainer ac)
                                                     throws Exception
        Main method, set charge as atom properties.
        Parameters:
        ac - AtomContainer
        Returns:
        AtomContainer
        Throws:
        Exception - Description of the Exception
      • getPaulingElectronegativities

        public double[] getPaulingElectronegativities​(IAtomContainer ac,
                                                      boolean modified)
                                               throws CDKException
        Gets the paulingElectronegativities attribute of the InductivePartialCharges object.
        Parameters:
        ac - AtomContainer
        modified - if true, some values are modified by following the reference
        Returns:
        The pauling electronegativities
        Throws:
        CDKException
      • getAtomicSoftnessCore

        public double getAtomicSoftnessCore​(IAtomContainer ac,
                                            int atomPosition)
                                     throws CDKException
        Gets the atomicSoftnessCore attribute of the InductivePartialCharges object.
        Parameters:
        ac - AtomContainer
        atomPosition - position of target atom
        Returns:
        The atomicSoftnessCore value
        Throws:
        CDKException - Description of the Exception