submit_basic_calculation_workflowLABSCO 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
Follow the published steps — pip install rowan-mcp
USE CASES
01
Predicting how a compound ionises
pKa for the site you care about, or macro-pKa across the whole molecule when the question is which species exists at a given pH.
02
Finding the shapes a molecule actually adopts
Generate conformers, then search them at the depth the question deserves — rapid for a first look, meticulous when the answer has to hold.
03
Screening a candidate for drug-likeness
ADMET, solubility and molecular descriptors on the same structure, so a compound is triaged before anyone orders it.
04
Checking a proposed reaction path
Optimise the endpoints, scan along the coordinate, then run an IRC to confirm the transition state connects what you think it connects.
05
Reading electronic behaviour off a structure
Fukui indices for where it reacts, redox potentials for what it does in a cell, spin states for when the ground state is not obvious.
06
Getting a first energy number on a structure
A basic calculation — energy, optimisation or frequencies — with the engine chosen for the accuracy the question needs, plus strain when the geometry looks forced.
41 tools
Listed in project docs. Your client may show a different list.
submit_conformer_search_workflowsubmit_conformers_workflowsubmit_multistage_opt_workflowsubmit_scan_workflowsubmit_irc_workflowsubmit_pka_workflowsubmit_macropka_workflowsubmit_solubility_workflowsubmit_redox_potential_workflowsubmit_descriptors_workflowsubmit_tautomer_search_workflowsubmit_admet_workflowsubmit_hydrogen_bond_basicity_workflowsubmit_fukui_workflowsubmit_spin_states_workflowsubmit_ion_mobility_workflowsubmit_strain_workflowsubmit_double_ended_ts_search_workflowsubmit_pose_analysis_md_workflowsubmit_docking_workflowsubmit_batch_docking_workflowsubmit_protein_cofolding_workflowsubmit_msa_workflowbatch_submit_workflowmolecule_lookupbatch_molecule_lookupvalidate_smilescreate_protein_from_pdb_idretrieve_proteinlist_proteinsupload_proteindelete_proteinsanitize_proteinretrieve_workflowworkflow_stopworkflow_deleteretrieve_calculation_moleculeslist_workflowsworkflow_updateworkflow_delete_dataBEFORE YOU INSTALL
What to know first
Tools you get
41 tools named in the project's documentation.
Requires
- pip on PATH
- Python 3.11+
- ROWAN_API_KEY in your environment
Where it runs
The documented client runs the server on your machine.
INSTALLATION
Connect your client
Server setup
TERMINAL
pip install rowan-mcp
# Set API key and start server (leave it running while you use your client)
export ROWAN_API_KEY="<YOUR_ROWAN_API_KEY>"
rowan-mcpMCP Clients
Other MCP Clients
OTHER MCP CLIENTS · JSON
{
"mcpServers": {
"rowan": {
"type": "http",
"url": "http://127.0.0.1:6276/sse"
}
}
}This connects to the server the steps above start on your machine; keep rowan-mcp running while you use your client.
