Python wrapper for the IUPAC RInChI library
Project description
rxnsmiles2rinchi
A Python wrapper for the IUPAC RInChI library, using ctypes.
Install
pip install .
Usage
from rxnsmiles2rinchi import RInChI
rinchi_tool = RInChI()
rinchi, webrinchikey = rinchi_tool.rxn_smiles_to_rinchi_rinchikey("CC(=O)O.OCC>>CC(=O)OCC")
print(rinchi)
print(webrinchikey)
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