Class MolecularShapeCalculator


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

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static float assessShape​(StereoMolecule mol)
      Returns the number of bonds of the shortest path between those two atoms with the largest topological distance divided by the number of non-hydrogen atoms.
      • Methods inherited from class java.lang.Object

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

      • MolecularShapeCalculator

        public MolecularShapeCalculator()
    • Method Detail

      • assessShape

        public static float assessShape​(StereoMolecule mol)
        Returns the number of bonds of the shortest path between those two atoms with the largest topological distance divided by the number of non-hydrogen atoms.
        Parameters:
        mol -
        Returns: