Rowan MCP Server

""" Run an scan calculation on a molecule using Rowan. See documentation at: https://docs.rowansci.com/science/workflows/scan """ from stjames import Molecule import rowan # rowan.api_key = "" # Run calculation remotely result = rowan.submit_scan_workflow( initial_molecule=Molecule.from_smiles("O"), name="Water Angle scan", scan_settings={ "type": "angle", "atoms": [2, 1, 3], # 1-indexed "start": 100, "stop": 110, "num": 5, }, calculation_method="GFN2-xTB", calculation_engine="xtb", ) print(result)