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Use trigonometry with np in output_to_mol() in utils.py and exp_rules_output() in filter.py instead of Obabel + RDKit, so QCORR doesn't need of RDKit or Obabel (minimal installation required)

Open jvalegre opened this issue 4 years ago • 0 comments

jvalegre avatar Dec 10 '21 20:12 jvalegre