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Presenter

Notes

Resonance issue in the usage of SMARTS

Design of a new informative set


DLM

  • Use QCSubmit/QCEngine? Now has GAFF, GAFF2, MMFF (via RDKit)

  • With fragmentation?

  • Consider some of Enamine, not just eMolecules?

  • Personnel: Recruit undergrad? Do we have one on hand?

Action items

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Decisions