rdkit - RDKit Cheminformatics Toolkit
Provides Python workflows for molecular structure handling, sanitization, descriptors, fingerprints, similarity, substructure search, reactions, coordinate generation, and visualization.
Tags
Updated: 2026-10-08Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Parse molecular structures
- Write molecular representations
- Sanitize molecular structures
- Calculate molecular descriptors
- Generate molecular fingerprints
- Measure molecular similarity
- Search molecular substructures
- Generate 2D and 3D coordinates
- Process chemical reactions
- Visualize molecular structures
Inputs
- SMILES strings
- SDF files
- MOL files
- MOL blocks
- InChI strings
- SMARTS patterns
- Molecular datasets
- Fingerprint parameters
Outputs
- Molecular representations
- Descriptor values
- Fingerprint data
- Similarity scores
- Substructure matches
- Cluster assignments
- Reaction products
- 2D and 3D coordinates
- Validation messages
- Molecular visualizations
Requirements
- Python environment
- rdkit-pypi>=2024.3.1