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Molecular representations for machine learning v1.0.0

Use this resource to turn molecules into representations for a model or a similarity search

New

  • 532 downloads
  • 177 likes
  • 230 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install molecule-featurization-ml

With no option, the skill goes to ~/.agents/skills/; add --agent claude-code (or codex, cursor…) to target an agent.

First time: connect the CLI with

npx --yes palatekit@latest login

The agent picks the representation that fits your task, aligns molecules with their labels and compares fingerprints on the same split. You get featurization code and a reusable configuration.

Mostly picked by

Updated November 2, 2026

Card for the “Molecular representations for machine learning” skill

Details

Works in
Install guides
Generates with
Your agent's model
Licence
Apache-2.0

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What you get

  • SKILL.md: installation, workflow and featurizer choice
  • references/: API, available featurizers, examples and sources

Good fit for

  • You are building a QSAR model from SMILES
  • You are looking for molecules similar to a reference molecule

Not for

    Tags

    • QSAR
    • fingerprints
    • featurization

    About

    You say

    “Compute ECFP fingerprints for my SMILES and train a regression model on activity.”

    Card for the “Molecular representations for machine learning” skill

    Skill published by k-dense-ai under the Apache-2.0 license, delivered in its original version.

    Show more

    How to use it

    1. Install the skill in your agent's skills folder
    2. Ask your agent to turn molecules into representations for a model or a similarity search
    3. Review and adjust the result

    Content preview

    Files

    • LICENSE1.1 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • references/api_reference.md7.4 KB
    • references/available_featurizers.md5.1 KB
    • references/choosing_a_featurizer.md5 KB
    • references/examples.md5.4 KB
    • SKILL.md9.4 KB

    Origin and licence

    Listed unmodified

    Author
    k-dense-ai
    Source
    github.com/k-dense-ai/scientific-agent-skills/tree/5f2bc0341354fd5590aef76a533ada1e1e5b4e62/skills/molfeat
    Licence
    Apache-2.0

    Notice

    « molfeat » (k-dense-ai, Apache-2.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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