BorgwardtLab / proteinshake

Protein structure datasets for machine learning.
https://proteinshake.ai
BSD 3-Clause "New" or "Revised" License
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Protein structure descriptor module. #33

Open cgoliver opened 1 year ago

cgoliver commented 1 year ago

Add protein structure descriptors as structure-level feature sets that can be pre-loaded.

cgoliver commented 1 year ago

Possible descriptors:

timkucera commented 1 year ago

could be provided as custom transforms so users can add what they want, I think we can hardly make a decision on which ones to use here

pjhartout commented 11 months ago

@timkucera @cgoliver would be great to have some tutorials on how to add transforms. I am guessing a similar interface could be used to add additional attributes frequently used like dihedral angles, etc.