datamol

Maintained by k-dense-ai

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use

Current version: Unknown
License: Apache-2.0 license
Network access: Unknown / not assessed
Review status: Not verified

Problem it solves

This catalog entry helps users find and evaluate datamol for the task described by its available catalog summary. Confirm the exact scope in the linked original source when one is available.

When to use it

Consider datamol when its available catalog summary matches the task at hand. When available, review the linked original source before use for precise instructions, requirements, and limitations.

datamol is listed as an agent skill in RefHub. The listed maintainer is k-dense-ai. The available catalog summary is: Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use When available, review the linked original source for exact usage instructions, required tools, and limitations.

Installation and updates

These commands are displayed for copying only and are never executed on RefHub servers. Review the linked upstream source before running them.

Install command

npx skills add k-dense-ai/scientific-agent-skills --skill datamol -y

Agent compatibility

No compatibility test has been recorded

Do not assume agent compatibility until documented test evidence is available.