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Screening a small-molecule library v1.0.0

Use this resource to rank a small-molecule library against a target

New

  • 363 downloads
  • 114 likes
  • 150 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install small-molecule-library-screen

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 runs docking and scoring of your list of SMILES or compounds against a target, tracks the run, then reads the ranking. Each molecule also gets its solubility, permeability and logD properties.

Mostly picked by

Updated November 2, 2026

Card for the “Screening a small-molecule library” skill

Details

Works in
Install guides
Generates with
Your agent's model
Licence
MIT

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What you get

  • SKILL.md: screening command, execution and outputs
  • references/api.md: API parameters
  • references/results.md: reading the ranking and ADME properties

Good fit for

  • You have a list of compounds to sort before lab tests
  • You want to rank molecules against a target and see their ADME profile

Not for

    Tags

    • screening
    • library
    • smiles
    • docking
    • boltz

    About

    You say

    “Screen my library of 5,000 SMILES against the target and rank the top 50.”

    Card for the “Screening a small-molecule library” skill

    Skill published by openai under the MIT 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 rank a small-molecule library against a target
    3. Review and adjust the result

    Content preview

    Files

    • agents/openai.yaml0.2 KB
    • LICENSE11.3 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • references/api.md9.5 KB
    • references/results.md2.2 KB
    • SKILL.md9 KB

    Origin and licence

    Listed unmodified

    Author
    openai
    Source
    github.com/openai/plugins/tree/0722921d5542fc593105c27bd52630babd8b8c2a/plugins/boltz-api-cli/skills/boltz-small-molecule-screen
    Licence
    MIT

    Notice

    « boltz-small-molecule-screen » (openai, MIT) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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