Class Separation


  • public class Separation
    extends java.lang.Object
    The Separation class is an efficient storage of an adjacency matrix representing how many degrees of separation there are between any two atoms. The Relations enum marks the relationship between two atoms. A HashTable is used to store the relations between atoms. Atom pairs with ONE_X relations are not stored (this is assumed to be the default case).
    • Constructor Detail

      • Separation

        public Separation​(MMFFMolecule mol)
        Constructs a new separation table for a molecule.
        Parameters:
        mol - The molecule that the table will describe.
    • Method Detail

      • get

        public Separation.Relation get​(SortedPair key)
        Returns the relation of a given pair of atoms. If no key was found that is an indication that there is a ONE_X relationship between the two atoms.
        Parameters:
        key - The sorted pair of atoms.
        Returns:
        The separation relationship between the two atoms.