Consider allowing mixed resolution graphs for protein-ligand graphs

DeepRank / deeprank2

An open-source deep learning framework for data mining of protein-protein interfaces or single-residue variants.

https://deeprank2.readthedocs.io/en/latest/?badge=latest

Apache License 2.0

38 stars 10 forks source link

Consider allowing mixed resolution graphs for protein-ligand graphs #546

Open gcroci2 opened 9 months ago

gcroci2 commented 9 months ago

It would be nice to allow for residue-chains to be at residue level while non-residue chains are atomic level. Unclear how this can be implemented and whether it is worth the effort.

Depending also on how we will solve this issue, for the resolutions it may make sense to have finer (atomic) and coarser (residue/bases/mixed) resolutions instead of atomic/residue ones.

Blocked by #544