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Need to modify CoDIAC to accommodate small molecule entities #44

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juliannahitchcock00 opened this issue Jan 24, 2024 · 0 comments
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@juliannahitchcock00
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Feature
I am attempting to utilize CoDIAC for protein domains that bind to other entities besides peptides, such as small molecule entities. For example, I am hoping to analyze the binding of PH domain-containing proteins. However, PH domains bind phosphoinositides, which are phospholipids in cell membranes. These non-polymer entities are not currently included by CoDIAC.

To address this issue, I would like to ensure that CoDIAC can work with all small molecule entities. I would like any necessary changes and/or additions to be made.

Tasks

  • Include non-polymer entities in PDB.py & PDB files produced from domain_setup.ipynb files @juliannahitchcock00
  • Modify adjacency files to accommodate small molecule entities @alekhyaa2
  • Test modified pipeline using an example domain, such as the PH domain @juliannahitchcock00
  • Implement if possible
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