sukritsingh / kinodata

Collection of scripts / notebooks to reliably select datasets

datascripts

Collection of scripts / notebooks to reliably select and curate datasets

Current sources

• data: Some definition data used to query other datasets. These files are mostly static because they don't change often, but they are versioned just in case.
• human-kinases: Aggregates different sources that list the complete human kinome and provides a curated CSV file with Uniprot IDs and their origin.
• kinases-in-chembl: Maps human kinases UniProt IDs (from human-kinases) to ChEMBL target IDs.
• chembl-25: Retrieve activities (IC50, Ki, Kd) of small compounds against human kinases in ChEMBL v25 (requires local SQLite copy).
• chembl-26: Retrieve activities (IC50, Ki, Kd) of small compounds against human kinases in ChEMBL v26 (requires local SQLite copy).
• chembl-27: Retrieve activities (IC50, Ki, Kd) of small compounds against human kinases in ChEMBL v27 (requires local SQLite copy).

Installation

Create a conda environment using the included environment file:

conda env create -f devtools/environment.yml
conda activate openkinome-datascripts