rdkit / rdkit
The official sources for the RDKit library
rdkit / rdkit
epam / ketcher
Web-based molecule sketcher
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
cdk / cdk
The Chemistry Development Kit
chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
K-Dense-AI / drug-discovery-agent-skills
Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.