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In [5]: mol2="""@<TRIPOS>MOLECULE ...: UNK ...: 6 4 0 0 0 ...: SMALL ...: GASTEIGER ...: ...: @<TRIPOS>ATOM ...: 1 Na 0.0000 0.0000 0.0000 Na 1 UNL 1.0000 ...: 2 C 0.0000 0.0000 0.0000 C.3 1 UNL -0.0305 ...: 3 H 0.0000 0.0000 0.0000 H 1 UNL 0.0265 ...: 4 H 0.0000 0.0000 0.0000 H 1 UNL 0.0265 ...: 5 H 0.0000 0.0000 0.0000 H 1 UNL 0.0265 ...: 6 H 0.0000 0.0000 0.0000 H 1 UNL 0.0265 ...: @<TRIPOS>BOND ...: 1 2 3 1 ...: 2 2 4 1 ...: 3 2 5 1 ...: 4 2 6 1 ...: """ In [6]: mol = Chem.MolFromMol2Block(mol2) In [7]: Chem.MolToSmiles(mol) Out[7]: 'C.[Na-]'
Identified as part of #415
The text was updated successfully, but these errors were encountered:
8846f4d
Fixes rdkit#438
ed95440
greglandrum
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Identified as part of #415
The text was updated successfully, but these errors were encountered: