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Published 20 hours ago • verified publisher icon materialsproject

Support `Molecule.from_str(SMILES)` without `openbabel`

Open janosh opened this issue 2 years ago • 1 comments

openbabel is difficult to install, esp. on Mac and apparently has been since 2012.

Current 1st party support in Molecule.from_str() is limited to xyz, gjf, g03, json.

SMILES is very widely used and warrants 1st party support.

janosh avatar Jul 18 '23 21:07 janosh

Just use https://github.com/pckroon/pysmiles ?

shyuep avatar Aug 08 '23 21:08 shyuep