Other Features:

Reaction Depictions.

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 mapped atoms.

• 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.

Reaction Fingerprints.

Two "flavors" provided by default:

• Structural fingerprints.
  • Fingerprint over all structural features in the reaction.
  • Used for substructure screen.
  • Useful for structural similarity between reactions.

• Difference fingerprints.
  • Reactant and product are fingerprinted separately, the results are subtracted.
  • Actually fingerprints the "structural change" in the reaction.
  • Useful for reaction similarity.

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