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Published 20 hours ago • verified publisher icon BenevolentAI

symbol and char in the elements.txt

Open dengjianyuan opened this issue 3 years ago • 3 comments

Hi,

Thank you for providing the source codes on MOLBERT, which is a great work!

I have two questions on the elements.txt.

  1. Why only 'se' is denoted as AromaticSe? How about aromatic C/N/S, etc?
  2. Why only @@ is recorded for chirality? Don't we also need to record @ for counter clockwise spiral, which is a common symbol is SMILES strings...

Many thanks in advance!! =)

dengjianyuan avatar Jan 29 '21 18:01 dengjianyuan