MDL RXN format (rxn)ΒΆ

The MDL reaction format is used to store information on chemical reactions.

Output Options, e.g. -xA

A output in Alias form, e.g. Ph, if present G <option> how to handle any agents present

One of the following options should be specifed:

  • agent - Treat as an agent (default). Note that some programs
    may not read agents in RXN files.
  • reactant - Treat any agent as a reactant
  • product - Treat any agent as a product
  • ignore - Ignore any agent
  • both - Treat as both a reactant and a product