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volkamerlab / KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors
MIT License
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Ligand analysis step: Check CLI input files #11

Open dominiquesydow opened 4 years ago

dominiquesydow commented 4 years ago

The ligand analysis CLI needs ChEMBL inchi file.

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)?

paulaju commented 4 years ago

  1. The ChEMBL files now live on the external hard drive under paula_backup/KinFragLibPaper/ChEMBL.

  2. 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.