rowan

Rowan: Cloud-Based Quantum Chemistry Platform

Overview

Rowan is a cloud-based computational chemistry platform that provides programmatic access to quantum chemistry workflows through a Python API. It enables automation of complex molecular simulations without requiring local computational resources or expertise in multiple quantum chemistry packages.

Key Capabilities:

• Molecular property prediction (pKa, redox potential, solubility, ADMET-Tox)
• Geometry optimization and conformer searching
• Protein-ligand docking with AutoDock Vina
• AI-powered protein cofolding with Chai-1 and Boltz models
• Access to DFT, semiempirical, and neural network potential methods
• Cloud compute with automatic resource allocation

Why Rowan:

• No local compute cluster required
• Unified API for dozens of computational methods
• Results viewable in web interface at labs.rowansci.com
• Automatic resource scaling

Installation and Authentication

Installation

uv pip install rowan-python

Authentication

Generate an API key at labs.rowansci.com/account/api-keys.

Option 1: Direct assignment

import rowan
rowan.api_key = "your_api_key_here"

Option 2: Environment variable (recommended)

export ROWAN_API_KEY="your_api_key_here"

The API key is automatically read from ROWAN_API_KEY on module import.

Verify Setup

import rowan

# Check authentication
user = rowan.whoami()
print(f"Logged in as: {user.username}")
print(f"Credits available: {user.credits}")

Core Workflows

1. pKa Prediction

Calculate the acid dissociation constant for molecules:

import rowan
import stjames

# Create molecule from SMILES
mol = stjames.Molecule.from_smiles("c1ccccc1O")  # Phenol

# Submit pKa workflow
workflow = rowan.submit_pka_workflow(
    initial_molecule=mol,
    name="phenol pKa calculation"
)

# Wait for completion
workflow.wait_for_result()
workflow.fetch_latest(in_place=True)

# Access results
print(f"Strongest acid pKa: {workflow.data['strongest_acid']}")  # ~10.17