molfeat SKILL.md skillA
molfeat 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/molfeat@v2.0Pins v2.0 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/molfeat/SKILL.md- Versions recorded
- 6
- Latest version
- v2.0, committed Oct 1, 2026
- First version recorded
- Jun 11, 2026
- Size
- 9,489 bytes
- Repository stars
- 56,497
- License
- MIT
Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment.
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
# Molfeat — Small-molecule featurization ## When to use Use this skill to turn SMILES or RDKit molecules into fingerprints, descriptors, pharmacophores, or pretrained embeddings for molecular machine learning and similarity search. Compare representations on the same molecular split and assay endpoint. This skill targets **Molfeat 1.0.0**. The previous 0.11 runtime guidance is obsolete: 1.x supports modern Python and removes DGL/DGLLife, legacy Graphormer, and protein adapters. Historical model-store cards can still name removed adapters. The tagged [1.0 migration guide](https://github.com/datamol-io/molfeat/blob/1.0.0/docs/migration.md) and source take precedence over older pages still served at the documentation's `stable` URL. ## Installation Create an isolated environment. Core examples were executed on Python 3.13.3/macOS Apple Silicon with Molfeat 1.0.0, datamol 0.13.0, RDKit 2026.03.6, and PyTorch 2.14.1. ```bash uv venv --python 3.13 .venv-molfeat uv pip install --python .venv-molfeat/bin/python "molfeat==1.0.0" ``` On Windows use `.venv-molfeat\Scripts\python.exe` as the interpreter path. Upstream …
Read the whole file at its exact version.
How to install
mdr add k-dense-ai/scientific-agent-skills/molfeat@sha256:6bc3c336b58c8c72The line at the top of this page pins the label v2.0, 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_j7hvijr5fqqmfrvc)
4 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 | |
|---|---|---|---|---|---|
| v2.0 latest | 2026-10-01 | a92663a | 9,489 B | A | view · diff |
| v1.3 | 2026-09-30 | ce9e6e9 | 13,756 B | A | view · diff |
| v1.2 | 2026-09-02 | 1e5eeff | 13,380 B | A | view · diff |
| v1.1 | 2026-07-26 | 2f2022d | 12,422 B | A | view · diff |
| v1.0 | 2026-07-26 | b085e11 | 16,394 B | A | view · diff |
| git:20260611.1b8fae3 | 2026-06-11 | 1b8fae3 | 16,399 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 (9489 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_j7hvijr5fqqmfrvc GET https://markdownregistry.com/api/v1/resolve?ref=k-dense-ai/scientific-agent-skills/molfeat GET https://markdownregistry.com/api/v1/blob/6bc3c336b58c8c7214042c5679cd793e655c15e703fa5d5ac34e09250d11df5e
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.