rdkit - RDKit cheminformatics toolkit
Parse and manipulate molecular structures, calculate descriptors, generate fingerprints and coordinates, search substructures, run reactions, and assess similarity.
Tags
Updated: 2026-10-06Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Parse molecular structures
- Write molecular structures
- Sanitize molecules
- Validate chemistry problems
- Analyze molecular structures
- Calculate molecular descriptors
- Generate molecular fingerprints
- Compute molecular similarity
- Search molecular substructures
- Run chemical reactions
- Generate 2D coordinates
- Generate 3D coordinates
- Visualize molecules
Inputs
- Molecular structure files
- SMILES strings
- InChI strings
- MOL blocks
- Molecular objects
- SMARTS patterns
- Reaction SMARTS
- Similarity parameters
Outputs
- Molecular structure representations
- Validated molecular objects
- Molecular descriptors
- Molecular fingerprints
- Similarity scores
- Substructure matches
- Reaction products
- 2D coordinates
- 3D coordinates
- Molecular visualizations
Requirements
- Python environment
- RDKit library