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JudeWells / chainsaw

MIT License
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remove chain kwarg from get_model_structure call #21

Closed alex-hh closed 11 months ago

JudeWells commented 11 months ago

Isn't chain kwarg necessary if you're predicting on PDB files (not Alphafold) where there may be multiple chains? - I think currently there is a default kwarg in inference_time_create_features() that sets the chain kwarg to "A" so it should work fine on the default args for alphafold structures.

alex-hh commented 11 months ago

I think it got dropped from the specific get_model_structure function during some minor refactor (potentially because it wasn't doing anything) and is handled in the other functions e.g. get_distance, which is called within inference_time_create_features.

This fix was just to prevent a bug when calling inference_time_create_features without passing model_structure, where the code would pass a chain argument to get_model_structure that the function no longer accepts.

Definitely worth checking it all looks sensible though.

Also not sure why the build is failing..

JudeWells commented 11 months ago

Yeah on further review - your suggested fix is correct. Build ran fine this time round not sure what caused the error first time.