Use Rowan in ChatGPT to run and manage computational chemistry and structural biology workflows. Predict molecular properties, search conformers and reaction paths, and calculate energies, structures, spectra, and electronic properties with quantum chemistry. Prepare proteins and run structure prediction, docking, molecular dynamics, and binding affinity workflows. Calculations are saved to Rowan and available in the web app, while existing Rowan work can be viewed and managed from ChatGPT. Track jobs, inspect results, and download supported files.
How to use
- 1Add it in ChatGPT
Open Rowan in ChatGPT's Plugin directory (button above), select + to add it and sign in if asked.
- 2Use it in a chat
Type @ in the composer and pick Rowan, or start your message with its name. ChatGPT may also suggest it when it fits what you ask.
Skills 1
- computational-chemistry-and-biology
Run computational chemistry and structural biology calculations on the Rowan platform through Rowan MCP tools or the `rowan` Python package. Use when the user wants to run Rowan workflows, or mentions Rowan, computational chemistry, structural biology, or molecular or protein simulation.
Things to ask
- “Propose an analogue of daraxonrasib with a predicted logP ≤ 3 and aqueous solubility ≥ 10 µM.”
- “Predict the binding affinity of imatinib to ABL1 kinase (PDB 1IEP).”
- “Find the barrier to the water + hydrogen isocyanate reaction.”