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- Hyesu Jang Create Confluence page listing all available datasets (with Jessica Maat (Deactivated) enlisting David Mobley as needed)
- Jessica Maat (Deactivated) develop prototype notebook which takes a FF and a set of molecules and a target parameter (ID) and picks the five most diverse molecules using that parameter. Should also take an optional argument which is a list of molecules to exclude (so that molecules which have already been used in other sets can be skipped)
- Jessica Maat (Deactivated) and Hyesu Jang reach out to Jeffrey Wagner to discuss architecture of tools to be constructed, plan for sustainability and for where they should live. [Scheduled this meeting for Wednesday March 4 10 am -JM]
- Hyesu Jang to determine how to enumerate protonation states and tautomers without doing semiempirical calculations (to speed set prep) talking to Chaya Stern (Deactivated) if needed, or if it can’t be done via that route, getting back to David Mobley for help with ideas. [ Update from Chaya: “@Hyesu Jang, the
states
module infragmenter
generates reasonable protonation / tautomer states. It uses quacpac and does not need AM1 calculations so is fast.
https://github.com/openforcefield/fragmenter/blob/master/fragmenter/states.py “ - Jessica Maat (Deactivated) and Hyesu Jang to come up with their goal timeline
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