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MarieLynneBlockMarieLynneBlock/arcanum-artifex/skills/scientific/rowan/SKILL.md

rowan

Skill4 starsChanged 2 months agoNo licenceView on GitHub

Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimisation, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.

  • Reads credentials
  • Installs packages

11 other projects use a version of this, 6 of them edited.

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Projects with it also use ncats-arax.

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  • K-Dense-AISkill

    ncats-arax

    Queries the NCATS Translator ARAX production API for bounded, typed, provenance-rich one-hop and endpoint-pinned two-hop biomedical knowledge-graph relationships. Use for Biolink-constrained RTX-KG2 lookup, explicit selected-provider ARAX federation, separate entity normalization, qualifier-aware graph traversal, and inspection of TRAPI edge bindings, publications, and knowledge-source provenance. Do not use for inference, ranking, open-ended pathfinding, clinical guidance, or sensitive queries.

    Also in 3 projects that use this

The file

We split this skill into the rules it gives an agent

4 rules. 0 are common, 2 are distinctive, and 2 are very specific to this project.

  • 0

    Common

    Most of the 11 edited versions we read keep these.

  • 2

    Distinctive

    This author's own choices. Worth a look.

  • 2

    Very specific

    Tied to their project's names, files or tools. Probably skip.

No licence file, so all rights are reserved — read it at the source. We count its rules but don't quote them. Read them on GitHub.

“Common” is measured: kept by at least 6 in 10 of the 11 edited versions of this file we could read. “Very specific” is our guess from the words: it names a file, a command, a setting or the project itself.

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