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

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gcroci2 opened this issue Jan 15, 2024 · 0 comments
Open

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

gcroci2 opened this issue Jan 15, 2024 · 0 comments
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blocked disc Discussion needed, to better define the task/s
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M1.2: Protein-lig...

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gcroci2 commented Jan 15, 2024 •
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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
@gcroci2 gcroci2 added this to the M1.2: Protein-ligands milestone Jan 15, 2024
@DaniBodor DaniBodor added the disc Discussion needed, to better define the task/s label Jan 15, 2024
@DaniBodor DaniBodor changed the title Evaluate resolutions for protein-ligands Consider allowing mixed resolution graphs for non-residue interactions Jan 15, 2024
@DaniBodor DaniBodor changed the title Consider allowing mixed resolution graphs for non-residue interactions Consider allowing mixed resolution graphs for protein-ligand interactions Jan 15, 2024
@gcroci2 gcroci2 changed the title Consider allowing mixed resolution graphs for protein-ligand interactions Consider allowing mixed resolution graphs for protein-ligand graphs Jan 15, 2024
@gcroci2 gcroci2 changed the title Consider allowing mixed resolution graphs for protein-ligand graphs Consider allowing mixed resolution graphs for protein-ligands graphs Jan 15, 2024
@gcroci2 gcroci2 changed the title Consider allowing mixed resolution graphs for protein-ligands graphs Consider allowing mixed resolution graphs for protein-ligand graphs Jan 15, 2024
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blocked disc Discussion needed, to better define the task/s
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SSP: Diversifying molecule coverage
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M1.2: Protein-ligands
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