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Update kissim scripts to run residue subsets #56

Merged
merged 1 commit into from
Apr 17, 2022
Merged

Update kissim scripts to run residue subsets #56

merged 1 commit into from
Apr 17, 2022

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dominiquesydow
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@dominiquesydow dominiquesydow commented Apr 17, 2022 •
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Description

Add a script that runs KiSSim based on residue subsets:

  • Albert's DFG-in subset (this is a rerun based on latest kissim code; last run was from end of July 21)
  • Martin et al. subset; read more here Literature residue subsets #54

Uses already calculated normalized fingerprints!!

Todos

  • Add script

Status

  • Ready to go

@dominiquesydow dominiquesydow self-assigned this Apr 17, 2022
@dominiquesydow dominiquesydow merged commit bd68338 into master Apr 17, 2022
@dominiquesydow dominiquesydow deleted the scripts-subsets branch April 17, 2022 15:16
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