Class GlobularityCalculator


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

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static double assessGlobularity​(ConformerSet cs)
      Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
      static double assessGlobularity​(StereoMolecule mol, int maxConformerCount)
      Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
      static double assessGlobularityFromSVD​(Conformer conf)
      Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates
      • Methods inherited from class java.lang.Object

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

      • GlobularityCalculator

        public GlobularityCalculator()
    • Method Detail

      • assessGlobularity

        public static double assessGlobularity​(StereoMolecule mol,
                                               int maxConformerCount)
        Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
        Parameters:
        mol - molecule used to generate conformers
        maxConformerCount - maximum number of conformers to generate
        Returns:
        globularity (flat=0, round=1)
      • assessGlobularity

        public static double assessGlobularity​(ConformerSet cs)
        Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
        Parameters:
        cs - conformer set from which to calculate and average the globularity
        Returns:
        globularity (flat=0, round=1)
      • assessGlobularityFromSVD

        public static double assessGlobularityFromSVD​(Conformer conf)
        Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates
        Parameters:
        conf -
        Returns: