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Using nvMolKit on GPU v1.0.0

Use this resource to write or debug nvMolKit code that processes molecule batches on GPU

New

  • 403 downloads
  • 190 likes
  • 180 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install gpu-rdkit-batch-chemistry

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 uses the nvMolKit API, which mirrors RDKit calls in batch mode, to compute fingerprints, similarity, conformers or clustering. It first verifies the install with a test and explains the asynchronous execution model.

Mostly picked by

Updated November 2, 2026

Card for the “Using nvMolKit on GPU” 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: prerequisites, inputs, limits and method
  • references/advanced-usage.md: advanced usage
  • evals/trigger_evals.json: triggering cases

Good fit for

  • You process thousands of molecules and RDKit is too slow
  • You want to compute molecular similarities in batches on GPU

Not for

    Tags

    • nvmolkit
    • rdkit
    • chemistry
    • gpu

    About

    You say

    “Compute fingerprints and similarity for my list of molecules with nvMolKit.”

    Card for the “Using nvMolKit on GPU” skill

    Skill published by nvidia 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 write or debug nvMolKit code that processes molecule batches on GPU
    3. Review and adjust the result

    Content preview

    Files

    • BENCHMARK.md8.5 KB
    • evals/evals.json21.5 KB
    • evals/trigger_evals.json1.2 KB
    • LICENSE11.3 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • references/advanced-usage.md4.5 KB
    • skill-card.md4.4 KB
    • SKILL.md19.2 KB
    • skill.oms.sig4.9 KB

    Origin and licence

    Listed unmodified

    Author
    nvidia
    Source
    github.com/nvidia/skills/tree/ca116d60beafe1b4459f0ab790b7b450912c56b0/skills/bionemo-nvmolkit-usage
    Licence
    Apache-2.0

    Notice

    « nvmolkit-usage » (nvidia, Apache-2.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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