rdkit SKILL.md skillA
rdkit 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/rdkit@v1.5Pins v1.5 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/rdkit/SKILL.md- Versions recorded
- 7
- Latest version
- v1.5, committed Oct 1, 2026
- First version recorded
- Jun 7, 2026
- Size
- 8,887 bytes
- Repository stars
- 56,497
- License
- MIT
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
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
# RDKit Cheminformatics Toolkit ## Overview RDKit is a comprehensive cheminformatics library providing Python APIs for molecular analysis and manipulation. This skill provides guidance for reading/writing molecular structures, calculating descriptors, fingerprinting, substructure searching, chemical reactions, 2D/3D coordinate generation, and molecular visualization. Use this skill for drug discovery, computational chemistry, and cheminformatics research tasks. **Tested stable baseline (reviewed 2026-10-01):** RDKit **2026.03.6**, distributed as `rdkit==2026.3.6` on PyPI; this is the current stable GitHub/PyPI release. Official installation docs continue to recommend conda-forge for most users, while cross-platform PyPI wheels are published under the `rdkit` package name. `rdkit-pypi` is the old PyPI package name and should only appear when maintaining legacy environments. ## Installation and Setup Use `uv` when installing into an existing Python environment: ```bash uv pip install "rdkit==2026.3.6" ``` For reproducible chemistry environments, especially when mixing compiled scientific packages, conda-forge remains the upstream recommendation: ```bash …
Read the whole file at its exact version.
How to install
mdr add k-dense-ai/scientific-agent-skills/rdkit@sha256:9f32d5d229bc1a5bThe line at the top of this page pins the label v1.5, 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_vce3csms23dbvnjm)
4 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 7 versions of this file, between Jun 7, 2026 and Oct 1, 2026, about one every 19 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.5 latest | 2026-10-01 | a92663a | 8,887 B | A | view · diff |
| v1.4 | 2026-09-30 | ce9e6e9 | 6,986 B | A | view · diff |
| v1.3 | 2026-09-02 | 1e5eeff | 6,715 B | A | view · diff |
| v1.2 | 2026-07-26 | 2f2022d | 5,757 B | A | view · diff |
| v1.1 | 2026-07-26 | b085e11 | 23,852 B | A | view · diff |
| git:20260611.1b8fae3 | 2026-06-11 | 1b8fae3 | 23,873 B | A | view · diff |
| v1.1 | 2026-06-07 | b24a631 | 23,868 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 (8887 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_vce3csms23dbvnjm GET https://markdownregistry.com/api/v1/resolve?ref=k-dense-ai/scientific-agent-skills/rdkit GET https://markdownregistry.com/api/v1/blob/9f32d5d229bc1a5bac3e57de5fb87895cdb85dcc99132c57373905db0e1a941e
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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