datamol

Name: datamol
Availability: InStock
Author: k-dense-ai

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization,…

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SKILL.md

Datamol Cheminformatics Skill

Overview

Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native rdkit.Chem.Mol instances, ensuring full compatibility with the RDKit ecosystem.

Key capabilities:

Molecular format conversion (SMILES, SELFIES, InChI)

Structure standardization and sanitization

Molecular descriptors and fingerprints

3D conformer generation and analysis

Clustering and diversity selection

Scaffold and fragment analysis

Chemical reaction application

Visualization and alignment

Batch processing with parallelization

Cloud storage support via fsspec

Installation and Setup

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Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D…

by @davila7

don't have the plugin yet? install it then click "run inline in claude" again.