molfeat-molecular-featurization SKILL.md skillA
molfeat-molecular-featurization from jaechang-hits/sciagent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jaechang-hits/sciagent-skills/molfeat-molecular-featurization@git:20260528.0e69cedPins git:20260528.0e69ced in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jaechang-hits/sciagent-skills
- Path
skills/structural-biology-drug-discovery/molfeat-molecular-featurization/SKILL.md- Versions recorded
- 4
- Latest version
- git:20260528.0e69ced, committed May 28, 2026
- First version recorded
- Feb 18, 2026
- Size
- 17,401 bytes
- Repository stars
- 381
- License
- a license file GitHub does not identify
Molecular featurization hub (100+ featurizers) for ML. SMILES to fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained embeddings (ChemBERTa, GIN, Graphormer), pharmacophores. Scikit-learn compatible with parallelization/caching. For QSAR, virtual screening, similarity, and molecular DL.
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 — Molecular Featurization Hub ## Overview Molfeat is a comprehensive Python library for molecular featurization that unifies 100+ pre-trained embeddings and hand-crafted featurizers under a scikit-learn compatible API. Convert SMILES strings into numerical representations (fingerprints, descriptors, deep learning embeddings) for QSAR modeling, virtual screening, similarity searching, and chemical space analysis. ## When to Use - Building QSAR/QSPR models requiring molecular features as input - Virtual screening — ranking compound libraries by predicted activity - Similarity searching against molecular databases - Chemical space analysis — clustering, visualization, dimensionality reduction - Deep learning on molecules using pretrained embeddings (ChemBERTa, GIN) - Featurization pipelines integrating with scikit-learn or PyTorch - Comparing multiple molecular representations for benchmarking - For molecular manipulation and filtering use datamol instead; for substructure-based molecular operations use rdkit-cheminformatics ## Prerequisites ```bash uv pip install molfeat # Optional extras for specific featurizer types …
Read the whole file at its exact version.
How to install
mdr add jaechang-hits/sciagent-skills/molfeat-molecular-featurization@sha256:8ccea962488b5f2aThe line at the top of this page pins the label git:20260528.0e69ced, 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_vaueowbjr7txuiwr)
1 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 4 versions of this file, between Feb 18, 2026 and May 28, 2026, about one every 33 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260528.0e69ced latest | 2026-05-28 | 0e69ced | 17,401 B | A | view · diff |
| git:20260428.81ea2d2 | 2026-04-28 | 81ea2d2 | 17,407 B | A | view · diff |
| git:20260409.a3b01d0 | 2026-04-09 | a3b01d0 | 17,511 B | A | view · diff |
| git:20260218.8df1694 | 2026-02-18 | 8df1694 | 17,550 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 (17401 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
jaechang-hits/sciagent-skills · 381 stars · license a license file GitHub does not identify · pushed 2026-10-16 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_vaueowbjr7txuiwr GET https://markdownregistry.com/api/v1/resolve?ref=jaechang-hits/sciagent-skills/molfeat-molecular-featurization GET https://markdownregistry.com/api/v1/blob/8ccea962488b5f2ad8eb57113e1f64600c11bb385b03ea19be8f011402eecc79
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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.