rowan

Rowan: Cloud-Based Quantum Chemistry Platform

Routing Boundary

Use this skill only for explicit Rowan context, including Rowan, rowan-python, labs.rowansci.com, the Rowan API, or a Rowan-specific chemistry workflow. Do not use it for generic chemistry, RDKit, PubChem, ChEMBL, docking, pKa, conformer search, quantum chemistry, molecular machine learning, Boltz, or Chai-1 unless explicit Rowan context is present.

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