datamol SKILL.md skillA
datamol from k-dense-ai/scientific-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add k-dense-ai/scientific-agent-skills/datamol@v1.4Pins v1.4 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- k-dense-ai/scientific-agent-skills
- Path
skills/datamol/SKILL.md- Versions recorded
- 6
- Latest version
- v1.4, committed Oct 1, 2026
- First version recorded
- Jun 11, 2026
- Size
- 10,942 bytes
- Repository stars
- 56,497
- License
- MIT
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 rdkit directly.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# 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. **Verified target:** datamol **0.13.0**, released September 9, 2026. Local checks used Python 3.13 and RDKit 2026.03.6. Python 3.11+ and RDKit 2024.09+ are required. The 0.13 distribution includes SELFIES, visualization, cloud, Excel and Parquet runtime dependencies. Current API examples and verification limits are recorded in [references/review.md](references/review.md). Pin the environment: RDKit upgrades can change canonical representations and retained conformers. Compare chemical invariants, not a fixed conformer count or an exact version-dependent canonical string. **Key capabilities**: - Molecular format conversion (SMILES, SELFIES, InChI) - Structure standardization and sanitization - Molecular descriptors and fingerprints - 3D conformer generation and analysis …
Read the whole file at its exact version.
How to install
mdr add k-dense-ai/scientific-agent-skills/datamol@sha256:3a0d725456f37c65The line at the top of this page pins the label v1.4, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_4vkiyh4lkyg6bung)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 6 versions of this file, between Jun 11, 2026 and Oct 1, 2026, about one every 22 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.4 latest | 2026-10-01 | a92663a | 10,942 B | A | view · diff |
| v1.3 | 2026-09-30 | ce9e6e9 | 9,605 B | A | view · diff |
| v1.2 | 2026-09-02 | 1e5eeff | 8,976 B | A | view · diff |
| v1.1 | 2026-07-26 | 2f2022d | 8,018 B | A | view · diff |
| v1.0 | 2026-07-26 | b085e11 | 20,664 B | A | view · diff |
| git:20260611.1b8fae3 | 2026-06-11 | 1b8fae3 | 20,669 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (10942 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
k-dense-ai/scientific-agent-skills · 56,497 stars · license MIT · pushed 2026-11-02 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_4vkiyh4lkyg6bung GET https://markdownregistry.com/api/v1/resolve?ref=k-dense-ai/scientific-agent-skills/datamol GET https://markdownregistry.com/api/v1/blob/3a0d725456f37c650595a1bdf0cd104936acc5e2bf4146be6829d3fcd4ea6c59
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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