rdkit
CommunityMaster molecular chemistry with RDKit.
Education & Research#drug discovery#cheminformatics#substructure search#fingerprints#descriptors#rdkit#molecular analysis
AuthorMooseGoose0701
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill empowers users to perform complex cheminformatics tasks, from molecular analysis and property prediction to substructure searching and 3D coordinate generation, directly within their workflow.
Core Features & Use Cases
- Molecular Analysis: Calculate descriptors (MW, LogP, TPSA), generate fingerprints, and analyze molecular structures.
- Substructure Searching & Reactions: Find specific chemical patterns using SMARTS and simulate chemical reactions.
- 3D Coordinate Generation & Visualization: Create 3D conformers, optimize geometries, and visualize molecules.
- Use Case: A medicinal chemist can use this Skill to quickly screen a library of compounds for drug-likeness properties, identify potential substructures of interest, and generate 3D models for docking studies.
Quick Start
Use the rdkit skill to calculate the molecular weight and LogP for the SMILES string 'CCO'.
Dependency Matrix
Required Modules
rdkit
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: rdkit Download link: https://github.com/MooseGoose0701/skill-compose/archive/main.zip#rdkit Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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