The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Repository Index
47,133 repositories indexed
1–9 of 9 · Most stars
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
a molecular descriptor calculator
Wrapper for RDKit's RunReactants to improve stereochemistry handling
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Simple RDKit molecule editor GUI using PySide
A script to run structural alerts using the RDKit and ChEMBL
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Simple webapp for generating small ligand conformers
- computational-biology
- computational-chemistry
- conformer-generation
- rdkit