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  • 2025_03_04 JM/LW/JW

    JM – Do we want to use ff_optimize? Huge amount of code that will need a lot of documentation. If all we want from BeSMARTS is splitting and optimizing that’s far smaller.

    LW – I’m not super interested in using TG’s exact code - From what TG’s walked me through, the fitting and splitting is super intertwined, but it doesn’t seem like it’ll scale.

    JM –

    LW – I’m happy to leaving splitting to BeSMARTS and do fitting ourselves.

    JM – Interested in knowing high-level API point(s) that we want - I can document that pathway/work it into an example.

    LW – Can’t lay that out off the top of my head


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