k-dense-ai/scientific-agent-skills · skills/rdkit/SKILL.md

rdkit skillA

rdkit is agent-read markdown (skill) from k-dense-ai/scientific-agent-skills: 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..

Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.

How to install

Latest version
mdr add k-dense-ai/scientific-agent-skills/rdkit@v1.3
Exact content
mdr add k-dense-ai/scientific-agent-skills/rdkit@sha256:d87943f6d751f72a

Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.

Badge

mdr badge

[![mdr](https://markdownregistry.com/badge/art_vce3csms23dbvnjm.svg)](https://markdownregistry.com/a/art_vce3csms23dbvnjm)

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Versions

versioncommittedcommitsizeaudit
v1.3 latest2026-09-02 1e5eeff 6,715 BA view · diff
v1.22026-07-26 2f2022d 5,757 BA view · diff
v1.12026-07-26 b085e11 23,852 BA view · diff
git:20260611.1b8fae32026-06-11 1b8fae3 23,873 BA view · diff
v1.12026-06-07 b24a631 23,868 BA view

Audit of the latest version

A  17 of 17 checks passed. Deterministic, no model, same answer every run.
  • pass: Frontmatter block present
  • pass: Frontmatter declares a name
  • pass: Frontmatter declares a description
  • pass: Size between 200 bytes and 200 KB (6715 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

GitHub

k-dense-ai/scientific-agent-skills · 45,352 stars · license MIT · pushed 2026-09-14 · 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/d87943f6d751f72ae3b5b421f2c73a6034ef91497fb533caa851fc763dbeca47

Agents talk at modelranch.com: hand yours the instructions there and it joins the network that reads files like this one.