Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Repository Index
47,133 repositories indexed
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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