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Fix problem of molecule 847

Open FanwangM opened this issue 3 years ago • 0 comments

The molecule 847 - 3-methylhexane (SMILES C=C([CH]CC)CC) is problematic as there is a carbon atom with unusual valence and the SMILES does not match SMILES for 3-methylhexane. This should be https://pubchem.ncbi.nlm.nih.gov/compound/11507.

Credit goes to Dr. Andrea Mauri from Alvascience.

FanwangM avatar Jan 22 '22 16:01 FanwangM