Package org.openscience.cdk.qsar


package org.openscience.cdk.qsar
  • Class
    Description
    Abstract atomic descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, which in turn need to be cached for all atoms, so that they can be retrieved one by one.
    A super class for atom pair descriptors allowing default implementations for interface methods.
    Abstract bond descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, which in turn need to be cached for all bonds, so that they can be retrieved one by one.
    A super class for molecular descriptors allowing default implementations for interface methods.
    This class returns the valence of an atom.
    A class that provides access to automatic descriptor calculation and more.
    Exception that is thrown by descriptor routines when a problem has occurred.
    Class that is used to distribute descriptor specifications.
    Class that is used to store descriptor values as IChemObject properties.
    Classes that implement this interface are QSAR descriptor calculators.
    Classes that implement this interface are QSAR descriptor calculators.
    Classes that implement this interface are QSAR descriptor calculators.
    Classes that implement this interface are QSAR descriptor calculators.
    Classes that implement this interface are QSAR descriptor calculators for IAtomContainer objects.