Merge pull request #21 from volkamerlab/update_data_readme

Update data README

data/combinatorial_library/README.md

@@ -15,11 +15,11 @@ In order to run the analysis notebooks, please download this dataset to this fol
 
 Data extracted from `combinatorial_library_deduplicated.json`, performed in `notebooks/4_1_combinatorial_library_data_preparation.ipynb` at https://github.com/volkamerlab/KinFragLib.
 
-- `metadata.json`: Bond and fragment IDs for each recombined ligand
 - `n_atoms.csv`: Number of atoms for each recombined ligand
 - `ro5.csv`: Number of ligands that fulfill Lipinski's rule of five (Ro5) and its individual criteria; number of ligands in total
 - `subpockets.csv`: Number of ligands per subpocket combination
 - `original_exact.json`: Ligands with exact matches in original ligands, i.e. KLIFS ligands that were used for the fragmentation
 - `original_substructure.json`: Ligands with substructure matches in original ligands, i.e. KLIFS ligands that were used for the fragmentation
 - `chembl_exact.json`: Ligands with exact matches in ChEMBL
 - `chembl_most_similar.json`: Most similar ligand in ChEMBL for each recombined ligand 
+- `chembl_highly_similar.json`: Most similar ligand in ChEMBL for each recombined ligand with similarity greater than 0.9.