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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Add necessary tooling for ingesting bespokefit parameters into OpenFE #953

Open IAlibay opened 4 weeks ago

jthorton commented 3 weeks ago

Create a script to inject bespoke parameters into a protocol similar to the benchmarking script starting from a bespokefit instance or dumped out forcefield.

jthorton commented 3 weeks ago

I think it might be a good idea to offer this as a CLI command or maybe a CLI plugin like openfe-bespoke which offers tools to interact with bespokefit and inject the parameters into the protocol as some of the bookkeeping introduced in the example notebook required some complicated manipulation of LigandNetworks which it might be best to hide from the user.