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Allow for none-residue atom entries for protein-ligand graphs #544

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gcroci2 opened this issue Jan 15, 2024 · 1 comment
Open

Allow for none-residue atom entries for protein-ligand graphs #544

gcroci2 opened this issue Jan 15, 2024 · 1 comment
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blocking This issue blocks the others stale issue not touched from too much time
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M1.2: Protein-lig...

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@gcroci2
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gcroci2 commented Jan 15, 2024 •
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  • This should allow for atom-level graphs (only for now) to be created.
  • Note that the record type HETATM contains coordinates for atoms in nonstandard residues, which include inhibitors, cofactors, ions, and solvent.
    • ATOM + HETATM records
@gcroci2 gcroci2 added this to the M1.2: Protein-ligands milestone Jan 15, 2024
@DaniBodor DaniBodor changed the title add ligands Allow for none-residue atom entries Jan 15, 2024
@gcroci2 gcroci2 mentioned this issue Jan 15, 2024
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@gcroci2 gcroci2 added the blocking This issue blocks the others label Jan 15, 2024
This was referenced Jan 15, 2024
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@gcroci2 gcroci2 changed the title Allow for none-residue atom entries Allow for none-residue atom entries for protein-ligand graphs Jan 15, 2024
@gcroci2 gcroci2 changed the title Allow for none-residue atom entries for protein-ligand graphs Allow for none-residue atom entries for protein-ligands graphs Jan 15, 2024
@gcroci2 gcroci2 changed the title Allow for none-residue atom entries for protein-ligands graphs Allow for none-residue atom entries for protein-ligand graphs Jan 15, 2024
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This issue is stale because it has been open for 30 days with no activity.

@github-actions github-actions bot added the stale issue not touched from too much time label Feb 16, 2024
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blocking This issue blocks the others stale issue not touched from too much time
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SSP: Diversifying molecule coverage
Status: To do
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M1.2: Protein-ligands
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