Data & ReproDrug Discovery & CheminformaticsK-Dense-AI/claude-scientific-skillsData & Reproduction

Datamol

Maintainer K-Dense Inc. · Last updated April 1, 2026

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 paralleli.

Claude CodeOpenClawNanoClawAnalysisReproductiondatamolchemistrypackagecheminformatics & drug discovery

Original source

K-Dense-AI/claude-scientific-skills

https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/datamol

Maintainer: K-Dense Inc.
License: Apache-2.0 license
Last updated: April 1, 2026

Skill Snapshot

Key Details From SKILL.md

2 min

Key Notes

Molecular format conversion (SMILES, SELFIES, InChI).
Structure standardization and sanitization.
Molecular descriptors and fingerprints.
3D conformer generation and analysis.
Clustering and diversity selection.

Source Doc

Excerpt From SKILL.md

Installation and Setup

Guide users to install datamol:

Import convention:

1. Basic Molecule Handling

Creating molecules from SMILES:

import datamol as dm

## From list of SMILES

smiles_list = ["CCO", "c1ccccc1", "CC(=O)O"]
mols = [dm.to_mol(smi) for smi in smiles_list]

Use cases

Use Datamol for medicinal chemistry and drug-discovery work.
Apply Datamol to compound, target, or screening workflows.
Use datamol for medicinal chemistry and drug-discovery work.
Apply datamol to compound, target, or screening workflows.

Not for

Do not rely on this catalog entry alone for installation or maintenance details.

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