Other Considerations

• 2D coordinates or connection table.

  • 2D coordinates as in Thor.
  • Connection table (Molfile, RXNfile, TGFfile … etc)

• Data conversion for input/search.

  • Nitro groups (charge separated, double bond or don’t care).
  • Parent and salt molecules.

• Indexes for normal column data.

• Indexes for chemical structure data

  • i.e. ddexact, ddgraph, ddblob … etc.

Notes: