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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Protein mutation protocol for alchemiscale #1222

Open ijpulidos opened 11 months ago

ijpulidos commented 11 months ago

As part of our big refactor we are planning on using gufe objects as base objects for most of the things we do. Writing a protein mutation protocol for alchemiscale is a first step towards making this happen for the all API.

This would also enable the identification of limitations of the base objects, if any, and the potential hurdles we need to face when we make the big refactor of the API.

dotsdl commented 11 months ago

Excellent, thanks for this @ijpulidos!