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Notes

General onboarding

First tasks

  • JW – Generally want to make our interfaces with OpenEye and RDKit more reliable and better documented. This would take the form of providing clear documentation of the expectations of each (implicit Hs? Aromaticity? Radicals/dangling bonds? Metadata?)

    • I think the best start to this work would be to find a better molecule test set than MiniDrugBank.sdf

    • Final notes on this would live in method docstrings and the developer documentation

      • Source

      • Rendered https://open-forcefield-toolkit.readthedocs.io/en/latest/developing.html

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