2021-06-07 Dalke/Wagner check in Meeting notes

Recap of progress

• AD – To recap: We have minidrugbank, it covers many useful edge cases, and we want to keep one or two examples of each. It also doesn’t catch everything, so we want to add some new molecules.

• AD –

• JW – Stack tracer is good

• JW – Is z3 worth it for the complexity of the problem? It seems unlikely anyone else will be able to use it if we have to refer to molecules by hashes, etc

  • AD – There’s a python API to z3.

  • JW – That resolved my big concern

• JW – The molecule comparison is good

Next steps

• AD – Should I continue making this tool? I don’t think it’s in a production-ready state.

• AD – Should I include the current stack in the features?

  • AD + JW – I don’t think this is necessary. There’s only one way to arrive at each line

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• JW – In light of wanting to get to making molecule input decisions,