Abstract: A method, system, and software of relating metadata to chemical structures includes displaying chemical structures in a first display area and displaying metadata related to the chemical structures in a second display area. In response to a change in the display of one of the chemical structures in the first display area or the metadata in the second display area, automatically dynamically changing the display in the other of the first display area or the second display area to display changed data based on its relation to the changed data in the one of the first display area or the second display area.

Abstract: Systems and methods for intuitive visualization of the relationships between molecules. Acyclic and cyclic compounds are converted to base frameworks. The molecules are mapped with each base framework, representing a multitude of molecules, mapped as a single point. The base frameworks are positioned relative to each other using similarity tests as applied to metadata which are associated with the atoms and bonds frameworks of the molecules.