marielynneblock/arcanum-artifex · skills/scientific/datamol/SKILL.md

datamol skillA

datamol is agent-read markdown (skill) from marielynneblock/arcanum-artifex: Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardisation, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly..

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 marielynneblock/arcanum-artifex/datamol@git:20260710.0115f49
Exact content
mdr add marielynneblock/arcanum-artifex/datamol@sha256:805d3223d2413005

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_ahehzjil6ld6xmn7.svg)](https://markdownregistry.com/a/art_ahehzjil6ld6xmn7)

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Versions

versioncommittedcommitsizeaudit
git:20260710.0115f49 latest2026-07-10 0115f49 18,866 BA view · diff
git:20260710.d1b3aa82026-07-10 d1b3aa8 18,866 BA view · diff
git:20260710.ffb34002026-07-10 ffb3400 18,866 BA view · diff
git:20260515.b861afb2026-05-15 b861afb 18,866 BA view · diff
git:20260406.05dff342026-04-06 05dff34 18,867 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 (18866 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

marielynneblock/arcanum-artifex · 4 stars · license none · pushed 2026-09-16 · branch main

API

GET https://markdownregistry.com/api/v1/artifacts/art_ahehzjil6ld6xmn7
GET https://markdownregistry.com/api/v1/resolve?ref=marielynneblock/arcanum-artifex/datamol
GET https://markdownregistry.com/api/v1/blob/805d3223d2413005279ab1535c738ef5e962d850670ae767a64f61cc719e9754

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