unimol SKILL.md skillA
unimol from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/unimol@v1.0Pins v1.0 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
molecular-representation/unimol/SKILL.md- Versions recorded
- 3
- Latest version
- v1.0, committed Mar 23, 2026
- First version recorded
- Mar 17, 2026
- Size
- 5,882 bytes
- Repository stars
- 156
- License
- LGPL-3.0
A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in RDKit SMILES validation. USE WHEN you need to generate molecular embeddings, train machine learning models for chemical properties, or run predictions on SMILES datasets (.csv/.smi) using the Uni-Mol framework.
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
# Uni-Mol This skill provides practical command patterns for **Uni-Mol molecular representation / training / prediction** using the standardized CLI wrapper: `<skill_path>/scripts/unimol_helper.py`. Key behaviors (important for Agents): - The script prints **environment detection** (Python/Torch/CUDA) by default. - Bad/illegal SMILES are **skipped and logged** to `*.skipped.csv` (no crash). - Each run ends by printing **absolute output paths** like: - `[RESULT] repr_npy=/abs/path.npy` - `[RESULT] model_dir=/abs/model_dir` - `[RESULT] pred_csv=/abs/pred.csv` ## Quick Start Check CLI help: ```bash uv run python <skill_path>/scripts/unimol_helper.py --help ``` Check subcommand help: ```bash uv run python <skill_path>/scripts/unimol_helper.py repr --help uv run python <skill_path>/scripts/unimol_helper.py train --help uv run python <skill_path>/scripts/unimol_helper.py predict --help ``` Disable environment printing (optional): ```bash uv run python <skill_path>/scripts/unimol_helper.py --no-env repr --smiles "CCO" --output out.npy ``` ## Core Tasks ### 1) Extract molecular representations (embedding) to .npy Single SMILES: ```bash …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/unimol@sha256:6563d2ecb516e35fThe line at the top of this page pins the label v1.0, 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_uj5qccy5wkb2xxbm)
2 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 3 versions of this file, between Mar 17, 2026 and Mar 23, 2026, about one every 3 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.0 latest | 2026-03-23 | 622da72 | 5,882 B | A | view · diff |
| v1.0 | 2026-03-21 | 0fbe96d | 5,855 B | A | view · diff |
| v1.0 | 2026-03-17 | d0e4cd7 | 5,710 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 (5882 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
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_uj5qccy5wkb2xxbm GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/unimol GET https://markdownregistry.com/api/v1/blob/6563d2ecb516e35f0f62f44fd9e91ed39c7036b7bbe004b4342258f7e231e1c7
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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