Summary
Computational chemistry launched by describing what you want to know.
"What is the pKa of acetic acid" and "optimise the geometry of caffeine" become submitted Rowan workflows, which puts a set of quantum-chemistry runs behind an ordinary question instead of behind a job script.
What it is
A way to launch Rowan's molecular design and simulation workflows from a chat client. Each tool submits one kind of calculation — you name the molecule and the workflow, and the compute happens on Rowan's side.
What you get
- Acid-base behaviour: pKa at a site, macro-pKa across the molecule, and hydrogen-bond basicity
- Structure searching: conformer generation, conformer search at rapid, careful or meticulous depth, and tautomer search
- Geometry and energy: basic calculations with a choice of engine, multi-stage optimisation, relaxed scans, strain, and IRC to follow a reaction coordinate
- Drug-relevant prediction: ADMET, solubility, molecular descriptors and ion mobility
- Electronic behaviour: Fukui indices, redox potentials, and spin-state ordering
Requirements
Python 3.11+ with uv or pip; uvx starts it without a manual install. A Rowan API key, free at labs.rowansci.com, exported into the environment. The calculations run on Rowan, so an account and network access are what the results depend on.
Setup effort
One command plus a key — pip install rowan-mcp, then supply credentials