Class AverageBondLengthCalculator


  • public class AverageBondLengthCalculator
    extends Object
    Utility class for calculating the average bond length for various IChemObject subtypes : IReaction, IAtomContainerSet, IChemModel, and IReactionSet.
    Author:
    maclean
    Source code:
    main
    Belongs to CDK module:
    renderbasic
    • Constructor Detail

      • AverageBondLengthCalculator

        public AverageBondLengthCalculator()
    • Method Detail

      • calculateAverageBondLength

        public static double calculateAverageBondLength​(IReaction reaction)
        Calculate the average bond length for the bonds in a reaction.
        Parameters:
        reaction - the reaction to use
        Returns:
        the average bond length
      • calculateAverageBondLength

        public static double calculateAverageBondLength​(IAtomContainerSet moleculeSet)
        Calculate the average bond length for the bonds in a molecule set.
        Parameters:
        moleculeSet - the molecule set to use
        Returns:
        the average bond length
      • calculateAverageBondLength

        public static double calculateAverageBondLength​(IChemModel model)
        Calculate the average bond length for the bonds in a chem model.
        Parameters:
        model - the model for which to calculate the average bond length
        Returns:
        the average bond length
      • calculateAverageBondLength

        public static double calculateAverageBondLength​(IReactionSet reactionSet)
        Calculate the average bond length for the bonds in a reaction set.
        Parameters:
        reactionSet - the reaction set to use
        Returns:
        the average bond length