rdkit - Perform advanced molecular analysis with RDKit
Parse and manipulate molecular structures, calculate descriptors, generate fingerprints and coordinates, search substructures, compare molecules, and run reactions.
Tags
Updated: 2026-10-06Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Parse molecular structures
- Serialize molecular structures
- Sanitize molecular structures
- Calculate molecular descriptors
- Generate molecular fingerprints
- Compare molecular similarity
- Search molecular substructures
- Run chemical reactions
- Generate 2D/3D coordinates
- Visualize molecular structures
Inputs
- Molecular structure strings
- Molecular structure files
- SMARTS patterns
- Reaction SMARTS
- Molecule collections
Outputs
- Parsed molecular structures
- Serialized molecular structures
- Sanitization results
- Molecular descriptors
- Molecular fingerprints
- Similarity scores and clusters
- Substructure matches
- Reaction products
- 2D/3D molecular coordinates
- Molecular visualizations
Requirements
- Python environment
- RDKit library