alterlab-rdkit
CommunityRDKit-powered cheminformatics toolkit
Education & Research#cheminformatics#reactions#fingerprints#substructure#descriptors#rdkit#conformer
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
RDKit-enabled workflows for researchers seeking to perform end-to-end cheminformatics tasks, including molecular I/O, descriptor calculations, fingerprinting, substructure search, coordinate generation, similarity, and reaction analysis, in a single, structured guide.
Core Features & Use Cases
- RDKit-based molecular I/O: read/write SMILES, MOL, SDF, PDB, InChI, and more.
- Descriptor calculation: compute MW, LogP, TPSA, HBD/HBA, rotatable bonds, and advanced metrics.
- Fingerprints & similarity: Morgan/ECFP-like fingerprints, MACCS keys, and pairwise similarity scoring.
- Substructure searching: SMARTS patterns and substructure matches for rapid screening.
- 2D/3D generation and visualization: coordinate generation, conformer generation, and alignment.
- Reactions: basic reaction definitions and product generation via SMARTS-based transforms.
Quick Start
Process a SMILES string to compute descriptors, fingerprints, and substructure matches using RDKit.
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: alterlab-rdkit Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-rdkit Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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