Atom maps used as "hint" for orientation of reaction depictions.
Toolkit identifies mapped ring atoms which can be paired between the
reactant and product. If no mapped ring atoms are present, uses any
Finds a best orientation of the components; attempts to minimize the
RMS distance between the atom pairs by reorienting one component during
the layout step.
Two "flavors" provided by default:
Fingerprint over all structural features in the reaction.
Used for substructure screen.
Useful for structural similarity between reactions.
Reactant and product are fingerprinted separately, the results
Actually fingerprints the "structural change" in the
Useful for reaction similarity.