Class TorsionRelevanceHelper


  • public class TorsionRelevanceHelper
    extends java.lang.Object
    • Method Summary

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static float[] getRelevance​(StereoMolecule mol, boolean[] isRotatableBond)
      The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule.
      static float[] getRelevance​(StereoMolecule mol, int[] rotatableBond)
      The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule.
      • Methods inherited from class java.lang.Object

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

      • TorsionRelevanceHelper

        public TorsionRelevanceHelper()
    • Method Detail

      • getRelevance

        public static final float[] getRelevance​(StereoMolecule mol,
                                                 int[] rotatableBond)
        The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule. Bond relevance values range from 1.0/atomCount (e.g. bond to methyl group) to 1.0 (bond dividing molecule into two equally large parts). Ring bonds are assigned a relevance value of 0.33 independent of their location.
        Parameters:
        mol -
        rotatableBond - array containing bond indexes for which to calculate relevance values
        Returns:
      • getRelevance

        public static final float[] getRelevance​(StereoMolecule mol,
                                                 boolean[] isRotatableBond)
        The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule. Bond relevance values range from 1.0/atomCount (e.g. bond to methyl group) to 1.0 (bond dividing molecule into two equally large parts).
        Parameters:
        mol -
        isRotatableBond - if null, then the relevance is calculated for every non-H-bond
        Returns:
        array with bond relevance values for all rotatable or all non-H-bonds