rdkit - RDKit cheminformatics toolkit
Analyze and manipulate molecules through structure I/O, descriptors, fingerprints, substructure searches, reactions, coordinate generation, and visualization.
Tags
Updated: 2026-10-08Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Read molecular structures
- Write molecular structures
- Sanitize molecules
- Validate chemistry problems
- Calculate molecular descriptors
- Generate molecular fingerprints
- Compute molecular similarity
- Search molecular substructures
- Run chemical reactions
- Generate 2D coordinates
- Generate 3D coordinates
- Visualize molecules
Inputs
- SMILES strings
- SDF files
- MOL files
- MOL blocks
- InChI strings
- SMARTS patterns
- Molecular objects
- Reaction SMARTS
- Molecular datasets
Outputs
- Molecular objects
- Molecular representations
- Molecular descriptors
- Fingerprints
- Similarity scores
- Substructure matches
- Reaction products
- 2D coordinates
- 3D coordinates
- Visualization data
- Cluster assignments
Requirements
- Python environment
- RDKit library