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rowan — Claude Code skill: what it does, how to install

Runs cloud molecular modeling, docking, and pKa prediction pipelines via Python API. Fits computational chemistry workflows without local GPU infrastructure.

Install into Claude Code · Skills CLI (Vercel) All methods and platforms ↓ 
npx skills add K-Dense-AI/scientific-agent-skills --skill rowan -a claude-code
Open on GitHub

What rowan does

The skill connects agents to the Rowan platform for medicinal chemistry and molecular modeling workflows. It handles docking, conformer and tautomer searches, protein-ligand cofolding, and property prediction. Calculations run on Rowan hosted compute rather than on your local machine.

Workflows require Python 3.12 or newer, network access, and a ROWAN_API_KEY environment variable. Make sure to install rowan-python rather than the unrelated rowan package on PyPI. Hosted runs consume account credits.

Input formats depend strictly on the target workflow. Property predictions such as topological pKa accept SMILES strings. Descriptors and 3D docking workflows require coordinates via rowan.Molecule.from_smiles() or an explicit geometry.

What it helps with

  • predict pKa and macropKa values for screening candidate molecules
  • run molecular docking workflows without dedicated HPC hardware
  • generate conformer and tautomer ensembles via cloud calculations
  • calculate 3D molecular descriptors from SMILES inputs

Example prompts for the agent

  • Submit a Rowan descriptors workflow for aspirin using its SMILES string.
  • Predict pKa values for this compound using rowan-python.
  • Run a conformer search on CC(=O)Oc1ccccc1C(=O)O with the Rowan API.

How to install rowan

1Skills CLI (Vercel)

npx skills add K-Dense-AI/scientific-agent-skills --skill rowan -a claude-code

2Manually: put the files in place

~/.claude/skills/rowan/SKILL.md

Copy the whole skill folder; for one project use .claude/skills/rowan/

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Questions about rowan

How to install rowan in Claude Code?

Run npx skills add K-Dense-AI/scientific-agent-skills --skill rowan -a claude-code.

What does the rowan skill do?

It guides the agent in orchestrating cloud-native molecular modeling tasks, including docking, pKa prediction, and conformer searches via the Rowan API.

What Python dependencies and environment variables are required?

You need Python 3.12+, rowan-python==3.2.0, and the ROWAN_API_KEY environment variable. Do not install the unrelated package named rowan.

See also

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