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Date

Participants

Goals

Discussion topics

Time

Item

Presenter

Notes

small demo of new bespokefit CLI

Joshua Horton

  • Demo of how to setup and use bespokefit from the CLI to optimise the parameters of a small molecule.


parameter cache


Joshua Horton

  • Decide when to re-use cached bespoke parameters, what settings to duplicate on.

test results of bespokefit with ANI-2x 

Venkat

Action items

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