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IUPAC-InChI / RInChI

Repository of the IUPAC - RInChI group
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RXN reader+writer should support agents. #5

Closed janholstjensen closed 2 years ago

janholstjensen commented 2 years ago

Support agents with a third count argument as in the original Python version of RInChI. The reader already supports this. Writer should too.

I believe this is now already an accepted feature in the official Biovia RXN file format (?).

An optional parameter to the RXN writer could control the output. Default should be to write agents with the option to suppress agents in case you need to be backwards compatible with software that expects no agents.

janholstjensen commented 2 years ago

The RXN file reader does not support reading agents. It only supports two component counts - reactants and products. So both reader and writer will be extended.