Update pubchempy.py #93
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Canonical SMILES and Isometric SMILES are listed as deprecated in favor of SMILES (both stereoscopic and isometric) on the PUG REST documentation. 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'])
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Thanks for this contribution. I have decided to merge PR #102 instead of this one as it better matches the SMILES types returned by the PubChem API. I think I will also add a |
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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'])