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Ligand analysis step: Check CLI input files #11

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dominiquesydow opened this issue Feb 26, 2020 · 1 comment

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dominiquesydow commented Feb 26, 2020

The ligand analysis CLI needs ChEMBL inchi file.

Where does your file live on our computers?
Which script did produce this file for you?

Can you please add this information to the README (since this repo is only for internal use, this information can go here in my opinion)?

dominiquesydow assigned paulaju

dominiquesydow changed the title ~~Ligand analysis CLI~~ Ligand analysis (CLI): Input file?

dominiquesydow changed the title ~~Ligand analysis (CLI): Input file?~~ Ligand analysis step: Check CLI input files

paulaju added a commit that referenced this issue


          Issue #11: add script for standardizing ChEMBL

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paulaju commented Feb 28, 2020

The ChEMBL files now live on the external hard drive under paula_backup/KinFragLibPaper/ChEMBL.
I have now added a standardize_chembl script to the ligand_analysis folder, and referenced it in the README.
Note: This is currently just a script (using however a function from another file), I have not integrated it into the library.

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