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Automatize local KLIFS IDs copy (needed for local session) #81

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dominiquesydow opened this issue Jul 1, 2021 · 0 comments
Open

Automatize local KLIFS IDs copy (needed for local session) #81

dominiquesydow opened this issue Jul 1, 2021 · 0 comments
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module-databases-klifs Concerns opencadd.databases.klifs module

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@dominiquesydow
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Add to CI: Automatically update local copy of KLIFS IDs which are needed when using opencadd's local session (KLIFS IDs are not shipped with the local KLIFS download).

  • Rerun opencadd/data/klifs_ids.ipynb notebook to generate new opencadd/dta/klifs_ids.YYYYMMDD.csv.gz data file.
  • If some IDs are duplicated (a) throw error or (b) add log file alongside the csv file?

Alternative: Ask KLIFS maintainers if they could add structure/kinase/ligand KLIFS IDs to the local download csv files?
@dominiquesydow dominiquesydow added the module-databases-klifs Concerns opencadd.databases.klifs module label Jul 1, 2021
@dominiquesydow dominiquesydow self-assigned this Jul 1, 2021
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module-databases-klifs Concerns opencadd.databases.klifs module
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