Skip to content
Get packs

Rowan Molecular Modeling

Run cloud pKa, docking, conformer and molecular dynamics workflows via the Rowan Python API

Source Download skill
Repository
K-Dense-AI/scientific-agent-skills
Stars
55,780
Licence
MIT
Files
6 files

What it does

Once installed, the agent can write and run Python code that sends small-molecule and protein modeling jobs to Rowan's hosted cloud service instead of local computers. Typical jobs include predicting pKa, generating conformer and tautomer ensembles, docking ligands, computing molecular descriptors, and running molecular dynamics, with results returned as structured data. It also explains which input formats (SMILES versus 3D structures) each workflow needs.

Great for

  • Medicinal chemists or computational chemists screening many molecules programmatically
  • Developers building multi-step chemistry pipelines (e.g., tautomer search then docking then pose analysis)
  • Teams that want hosted compute rather than maintaining local HPC or GPU infrastructure

Skip it if

  • Simple molecule file conversion or basic structure handling, where RDKit alone is enough and the skill itself says so
  • Offline or air-gapped work, because the workflows require network access and a paid hosted account
  • Anyone without a Rowan API key or credits, since hosted jobs consume credits and the license is proprietary

Try asking

  • “Predict pKa values for a list of SMILES strings using the Rowan API”
  • “Generate a conformer and tautomer ensemble for these molecules and dock them into my receptor”
  • “Compute molecular descriptors such as MW, SLogP and TopoPSA for a batch of compounds”
  • “Submit an analogue docking campaign and stream partial results while it runs”
Step-by-step guide: how to use Rowan Molecular ModelingInstall, first run, examples, tips and FAQs

Install in 3 steps

  1. 1

    Download the skill

    The ZIP contains the 6 original files, the MIT licence and an attribution note.

    rowan.zip
  2. 2

    Add it to your agent

    Claude Code (all projects)

    mkdir -p ~/.claude/skills && unzip rowan.zip -d ~/.claude/skills/

    Claude Code / Agent SDK (this project only)

    mkdir -p .claude/skills && unzip rowan.zip -d .claude/skills/

    Claude apps (web/desktop): Settings → Capabilities → Skills → Upload skill, and choose the ZIP.

  3. 3

    Ask for the task

    No special command needed — the agent reads the skill's description and loads it when your request matches. Try one of the prompts above.

Get better results

  • Pin the rowan-python and stjames versions for reproducible campaigns, and do not install the unrelated 'rowan' PyPI package
  • Check the input format each workflow needs (SMILES versus 3D Molecule) before submitting, and validate SMILES with RDKit first
  • Use result() for simple jobs and stream_result() for long jobs, inspecting .data until .complete is true

What's inside

  • references/access_and_pricing.md
  • references/batch_and_webhooks.md
  • references/end_to_end_example.md
  • references/troubleshooting.md
  • references/workflow_catalog.md
  • SKILL.md

Redistributed unmodified from K-Dense-AI/scientific-agent-skills under the MIT licence. The assessment was drafted with AI from the skill's files on 2026-10-29. Skills can instruct your agent to run code — read SKILL.md and any scripts before installing.