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rtviii / ribosome.xyz-backend

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rendering neighborhoods for ligand-like polymers #6

Closed rtviii closed 2 years ago

rtviii commented 2 years ago

Residues extraction has to be redone for the case that the ligand-like entity is a polymer: https://github.com/rtviii/ribosome.xyz-backend/blob/c96fcfb59fa00adca4069a82d5da1cff0aa539b3/ribetl/ciftools/binding_site_ligand_like.py#L131-L137

Currently, extracting based on whether a given a residue has a residue id equal to chemical id of the ligand. Polymers have no chemical id. Just grab a Chain object from the corresponding structure and spread it into residues.

Then, the residues are passed into neighbor-search as before: https://github.com/rtviii/ribosome.xyz-backend/blob/c96fcfb59fa00adca4069a82d5da1cff0aa539b3/ribetl/ciftools/binding_site_ligand_like.py#L165

rtviii commented 2 years ago

Implemented.