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