alterlab-datamol
CommunitySimplified RDKit tooling for cheminformatics tasks.
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Datamol provides a lightweight, Pythonic abstraction layer over RDKit to streamline molecular data handling, formatting, and analysis, removing boilerplate and lowering the barrier to performing advanced cheminformatics tasks.
Core Features & Use Cases
- Molecular format conversion (SMILES, InChI, SELFIES) with consistent canonicalization
- Molecule sanitization, standardization, and property computation (descriptors, fingerprints)
- 3D conformer generation, clustering, and SASA analysis
- Fragment and scaffold analysis, plus scaffold-based data splitting for ML
- Batch I/O and cloud storage access via fsspec, with easy DataFrame integration
Quick Start
Install datamol, load a molecule, and perform a simple descriptor computation and format conversion with a single guided workflow.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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-datamol Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-datamol Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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