rxnutils.chem.rinchi package

Submodules

rxnutils.chem.rinchi.download_rinchi module

Module for downloading InChI Trust Reaction InChI.

exception rxnutils.chem.rinchi.download_rinchi.RInChIError

Bases: Exception

Exception raised by RInChI API

rxnutils.chem.rinchi.download_rinchi.main()

Check if Reaction InchI application is present. Download it if it’s required to do so.

Returns:

Path of the folder containing the appropriate command line executable based on system type.

Return type:

str

rxnutils.chem.rinchi.rinchi_api module

Module containing an API to the Reaction InChI program

rxnutils.chem.rinchi.rinchi_api.RInChIStructure

alias of RInChI

rxnutils.chem.rinchi.rinchi_api.generate_rinchi(reaction_smiles)

Generate RInChI from Reaction SMILES.

Parameters:

reaction_smiles (str) – Reaction SMILES

Raises:

RInChIError – When there is an error with RInChI generation.

Returns:

Namedtuple with the generated RInChI.

Return type:

RInChI

Module contents