From 90e55d170620684f35a7a2c5cc0f2c09aad9f31d Mon Sep 17 00:00:00 2001 From: Katharina Date: Mon, 6 May 2024 12:57:51 +0200 Subject: [PATCH] updated README --- data/fragment_library_custom_filtered/README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/data/fragment_library_custom_filtered/README.md b/data/fragment_library_custom_filtered/README.md index 6435f28d..23689060 100644 --- a/data/fragment_library_custom_filtered/README.md +++ b/data/fragment_library_custom_filtered/README.md @@ -1,4 +1,4 @@ -# WIP: Custom filtered fragment library +#Custom filtered fragment library The (full) fragment library resulting from the KinFragLib fragmentation procedure comprises 7486 fragments, which are the basis for exploring the subpocket-based chemical space of ligands co-crystallized with kinases (see `data/fragment_library/`). @@ -11,5 +11,6 @@ To reduce the fragment library size and enable the recombination avoiding combin 5. Filter for pairwise retrosynthesizability (using ASKCOS) \[optional\] - `custom_filter_results.csv`: File containing the filtering results, including per fragment, from the pre-filtered library, the SMILES and subpocket as indices, the calculated scores and boolean columns, if a fragment passes a specific filter, generated by the filtering steps. +- `AP.sdf`, `FP.sdf`, `GA.sdf`, `SE.sdf`, `B1.sdf`, and `B2.sdf`: custom filtered fragment library organized by subpocket (as decribed in `data/fragment_library`) -Please refer to the notebook `notebooks/custom_kinfraglib/2_1_custom_filters_pipeline.ipynb` to check how the data was generated and/or to generate your own custom fragment library (de-)activating filters and modifying the filtering parameters. \ No newline at end of file +Please refer to the notebook `notebooks/custom_kinfraglib/2_1_custom_filters_pipeline.ipynb` to check how the data was generated and/or to generate your own custom fragment library (de-)activating filters and modifying the filtering parameters.