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Update pubchempy.py

Open riinbre-bioinfo opened this issue 7 months ago • 0 comments

Canonical SMILES and Isometric SMILES are listed as deprecated in favor of SMILES on the PUG REST documentation Link Added capability to get SMILES string as follows:

def run(Compound_Name): compounds = pcp.get_compounds(Compound_Name, 'name') for c in compounds: print(c.to_dict(properties=['smiles'])['smiles'])

riinbre-bioinfo avatar Mar 13 '25 18:03 riinbre-bioinfo