Feature request for transplant contacts

PDB-REDO / alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.

https://alphafill.eu

BSD 2-Clause "Simplified" License

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Feature request for transplant contacts #2

Closed drlemmus closed 2 years ago

drlemmus commented 2 years ago

Make residues and atoms involved in transplant contacts explicit in the output JSON files.

IdaDeVries commented 2 years ago

And add alignment score based on substitution matrix used during BLAST (blosum62), if we still want to test this idea

drlemmus commented 2 years ago

Yes, that is still interesting