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Add new models to XCDB referencing/recording data needed for fragalysis and XCR #117

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reskyner opened this issue Jul 17, 2020 · 0 comments
Open

Add new models to XCDB referencing/recording data needed for fragalysis and XCR #117

reskyner opened this issue Jul 17, 2020 · 0 comments
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@reskyner @TJGorrie

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  • Ligand table - currently XCDB focuses on crystals. For fragalysis, the central concept is for individual ligands. This table should point to crystals, but contain links to the files created by FragalysisAPI which reference individual ligands
  • AtomSelection table - link to ligand table, but describing atom selections from XCR so that they can be passed into fragalysis later
  • Site table - table to describe sites that are currently described in the metadata file created by the API and edited by XCR
  • Review table - table containing comments that can be linked from any of the other tables above

Metadata file will be created/updated through parsing of the new tables
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@reskyner @TJGorrie