rdkit
CommunityRDKit-based cheminformatics: molecule IO, descriptors, and fingerprints.
Authorovachiever
Version1.0.0
Installs0
System Documentation
What problem does it solve?
RDKit enables fine-grained molecular analysis, including I/O, descriptor calculations, fingerprinting, substructure searches, and 2D/3D generation for drug discovery workflows.
Core Features & Use Cases
- Molecular I/O: Read/write SMILES, MOL, SDF; convert to SMILES, InChI.
- Descriptors & properties: MW, LogP, TPSA, HBD/HBA, rotatable bonds.
- Fingerprints: Morgan/ECFP, MACCS, RDKit fingerprints for similarity.
- Substructure search: SMARTS pattern matching for functional group discovery.
- Generation & drawing: 2D/3D coordinate setup and visualization.
Quick Start
Analyze a SMILES string to compute MW, LogP, and fingerprint, then search for a substructure pattern.
Dependency Matrix
Required Modules
rdkit
Components
scriptsreferences
💻 Claude Code Installation
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Please help me install this Skill: Name: rdkit Download link: https://github.com/ovachiever/droid-tings/archive/main.zip#rdkit Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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