rd_filters
A Python script to filter chemical compounds using structural alerts from ChEMBL and property filters from RDKit.
What is rd_filters?
rd_filters is a Python script that filters chemical compounds using structural alerts from the ChEMBL database and property calculations from RDKit. It helps researchers identify molecules with undesirable functional groups or physicochemical properties, which is critical for early-stage drug discovery and chemical library triaging. The tool processes SMILES files in parallel and outputs filtered compounds along with detailed alert reports.
Cheminformaticians, computational chemists, and drug discovery researchers who need to screen compound libraries for problematic substructures and property violations.
Developers choose rd_filters because it consolidates multiple ChEMBL alert sets and RDKit property filters into a single, easy-to-use command-line tool with parallel processing support. Its open-source nature and customizable rules allow for tailored filtering workflows without relying on commercial software.
Overview
A script to run structural alerts using the RDKit and ChEMBL
Use Cases
Best For
- Filtering virtual compound libraries to remove PAINS and other problematic substructures
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