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Rowan Molecular Modeling Workflows

A skill that drives Rowan's cloud chemistry API to run pKa prediction, docking, conformer/tautomer searches, and protein–ligand cofolding from code.

Data & AnalyticsAdvanced★ 33,030⑂ 3,248AI score 8/10Last updated: Aug 9, 2026

What it does

  • Uses the rowan-python API to compose and execute cloud molecular-modeling workflows without local HPC/GPU setup.
  • Covers descriptors, microscopic pKa and MacropKa, conformer and tautomer search, docking and analogue docking, MSA generation, protein–ligand cofolding, MD, and permeability.
  • Teaches the canonical submit → result()/stream_result() pattern, project/folder organization, batch submission, webhook-based async pipelines, and credit/pricing references.
  • Includes decision tables for pKa vs. MacropKa, conformer vs. tautomer, and docking vs. analogue docking vs. cofolding.

Who it's for

  • Medicinal chemists, computational chemists, and drug-discovery teams.
  • Groups running batch compound screening who don't want to maintain modeling infrastructure.
  • Anyone with (or evaluating) a Rowan account, API key, and credits.

Example uses

  1. "Compute MW, SLogP, and TPSA for aspirin's SMILES" → generates a submit_descriptors_workflow call and parses result.descriptors.
  2. "Find the dominant tautomer of this heterocycle, then build a conformer ensemble from it" → chained tautomer → conformer workflow.
  3. "Pull PDB 1M17 and batch-dock 50 analogues into a project folder" → protein upload, batch submit, webhook result collection.

· · · Install guide · · ·

Try it now, no install

Paste this into Claude to use the skill without installing anything.

Read the instructions in this file and follow them to help me:
https://raw.githubusercontent.com/K-Dense-AI/scientific-agent-skills/HEAD/skills/rowan/SKILL.md

What I want: (describe your task here)

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↓ If it works for you, download the ZIP below and install it. Then it runs on its own — no pasting each time.

Install in the Claude app (no terminal)
  1. Download the ZIP with the button below.
  2. In Claude, open Settings → Capabilities and turn on 'Code execution and file creation'. (one time)
  3. Go to Customize → Skills → + → 'Upload a skill' and upload the ZIP.
↓ Download ZIP
Install in Claude Code

Let Claude do it — paste this into Claude Code

Install the skill I found on Claude Skill Mart.
Copy the skills/rowan folder from the GitHub repo K-Dense-AI/scientific-agent-skills into my ~/.claude/skills/rowan/.
When it's done, tell me in one line what this skill can do.

Install with a command instead

git clone https://github.com/K-Dense-AI/scientific-agent-skills.git && mkdir -p ~/.claude/skills && cp -r scientific-agent-skills/skills/rowan ~/.claude/skills/

⚠ This is a third-party skill. Check the source repository before installing.

  1. Open a terminal and clone the repo: git clone https://github.com/K-Dense-AI/scientific-agent-skills.git
  2. Copy the skill into Claude's skills directory: mkdir -p ~/.claude/skills && cp -r scientific-agent-skills/skills/rowan ~/.claude/skills/
  3. Make sure you have Python 3.12+, then install the client: uv pip install rowan-python (or pip install rowan-python).
  4. Get an API key from your Rowan account and export it: export ROWAN_API_KEY="your_key_here" (add it to your shell profile to persist).
  5. Verify access: python -c "import rowan; print(rowan.whoami().email)" — this also shows remaining credits.
  6. Restart Claude Code and try a prompt like "Use Rowan to predict the pKa of this SMILES" to trigger the skill.
View source on GitHub ↗License: MIT