lib-rdkit
OfficialMaster molecular structures and properties.
Data & Analytics#drug discovery#cheminformatics#substructure search#fingerprints#rdkit#molecular descriptors
Authorbiomaps-infra
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill empowers users to perform complex cheminformatics tasks, from molecular manipulation and property calculation to similarity searching and substructure analysis, directly within their workflow.
Core Features & Use Cases
- Molecular I/O: Read and write molecules from various formats (SMILES, SDF, MOL).
- Property Calculation: Compute descriptors like molecular weight, LogP, TPSA, and more.
- Fingerprinting & Similarity: Generate fingerprints (Morgan, MACCS) and calculate similarity scores.
- Substructure Searching: Find specific chemical patterns using SMARTS.
- 2D/3D Generation: Generate molecular coordinates for visualization and analysis.
- Use Case: Analyze a library of drug candidates by calculating their Lipinski's Rule of Five parameters, identifying potential drug-like molecules, and screening for structural similarity to known active compounds.
Quick Start
Calculate the molecular weight and LogP for the molecule represented by the SMILES string 'CCO'.
Dependency Matrix
Required Modules
None requiredComponents
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: lib-rdkit Download link: https://github.com/biomaps-infra/blender-opencode/archive/main.zip#lib-rdkit Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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