The Rowan Python library is the Python SDK for running Rowan computational chemistry workflows programmatically. Use it from scripts and applications to submit calculations, monitor workflow progress, retrieve results, and manage molecules, proteins, folders, and projects through the Rowan API.
Read the Rowan Python API documentation.
Ships with a computational chemistry and biology skill that helps coding agents choose and run Rowan workflows through either Rowan MCP tools or the Rowan Python SDK.
When using Rowan MCP tools, always read and follow this skill and its workflow references first. The skill provides the scientific guidance and execution requirements for MCP workflows.
claude plugin marketplace add https://github.com/rowansci/rowan-python.git
claude plugin install computational-chemistry-and-biology@rowancodex plugin marketplace add rowansci/rowan-python --ref master
codex plugin add computational-chemistry-and-biology@rowanThe skill also works with the hosted Rowan MCP server, which provides Rowan tools directly to the agent. Add it once per client:
# Claude Code
claude mcp add --transport http rowan https://mcp.rowansci.com/
# Codex
codex mcp add rowan --url https://mcp.rowansci.com/
codex mcp login rowanBoth clients prompt for OAuth sign-in on first use. Without the server, the skill falls back to the
Rowan Python SDK, which authenticates with ROWAN_API_KEY instead.
Start a new Claude Code or Codex session after installation. For manual installation, download the latest skill ZIP and extract it into your agent's skills directory.
To run the examples, you will need to set your ROWAN_API_KEY environment variable or set it directly in the script.
If running the examples in a cloned version of the repository, you can add your api key to a local .env file, which will automatically be loaded into the environment by direnv (if installed).
To report issues, please use the "Issues" tab above.