The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Repository Index
47,133 repositories indexed
1–16 of 16 · Most stars
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
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
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
A cheminformatics extension for the SQLAlchemy database toolkit.
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