RDKit
Cheminformatics toolkit: structures, descriptors, and similarity
RDKit is the reference open-source cheminformatics toolkit. It parses and validates SMILES, generates canonical forms and 2D depictions, computes molecular descriptors and Lipinski profiles, and measures substructure matches and Tanimoto similarity between compounds. The foundation layer for ligand-aware design workflows.
RDKit is live on MolPilot — paste a sequence and press Fold.
At a glance
- Input
- Compounds (SMILES)
- Output
- Structures, descriptors and scores
- Developed by
- RDKit Open Source Project
- Published
- Landrum et al., RDKit Documentation · 2026
#cheminformatics#descriptors#similarity
Related tools
More methods in Ligand & Drug Design
