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Molecular insights for practicing scientists

Rowan is a cloud-based platform for submitting, viewing, analyzing, and sharing calculations on small molecules using quantum chemistry and machine-learned potentials.

Learn more about what's possible with Rowan:

Molecular Modeling

Single-point energy calculation
Single-point energy calculation
Geometry optimization
Geometry optimization
Transition-state optimization
Transition-state optimization
Frequencies & thermochemistry
Frequencies & thermochemistry
Conformational searching
Conformational searching
Scan
Scan
Molecular orbitals
Molecular orbitals

Property Prediction

pKa Prediction
pKa Prediction
Redox potential prediction
Redox potential prediction
Fukui index prediction
Fukui index prediction
Global electrophilicity prediction
Global electrophilicity prediction
Tautomer prediction
Tautomer prediction
Solubility prediction
Solubility prediction
Hydrogen-bond-basicity prediction
Hydrogen-bond-basicity prediction
Bond-dissociation energy prediction
Bond-dissociation energy prediction
Spin-state energies
Spin-state energies

Drug Discovery

Docking
Docking
ADME-Tox prediction
ADME-Tox prediction

Cheminformatics

Descriptors calculation
Descriptors calculation

ML Potentials and Ab Initio Methods

Rowan is built around a variety of engines, which actually run the requested scientific calculations. Rowan provides a unified interface, deployment environment, and database for calculation submission, management, and analysis.

Supported Electronic Structure Methods and ML Potentials

Orb-v2
GFN-FF
GFN0-xTB
GFN2-xTB
HF-3c
B97-3c
ωB97X-3c
B3LYP
M06-2X
ωB97X-D3
ωB97M-D3BJ
PBE
PBE0
r²SCAN
TPSS
TPSSh
M06-L
M06
CAM-B3LYP
ωB97X-V
ωB97M-V
DSD-BLYP-D3BJ
HF

Web Interface

Most users will want to interact with Rowan through our web interface at labs.rowansci.com. Through the web, you can submit, view, and analyze calculations through an easy-to-use graphical user interface. You can also purchase additional credits online, generate API keys, and set usage limits.

Viewing Molecules

Viewing Molecules

Rowan's interface for viewing molecules.
Jul 10, 2024 · Corin Wagen
Editing Molecules

Editing Molecules

Rowan's interface for editing molecules, and how it addresses common problems with molecular editing in 3D and makes generating or modifying structures faster and more convenient.
Jul 10, 2024 · Corin Wagen
Comparing Structures

Comparing Structures

Using Rowan to quickly visualize & overlay structures and understand structural differences between analogs.
Jul 9, 2024 · Corin Wagen

Python API

Advanced users may also wish to use Rowan's Python API. Through our API, jobs can be submitted, monitored, and analyzed in an entirely scripted manner, allowing for the construction of complex, fully automated workflows. The documentation for Rowan's API can be found here.

Rowan's API

Rowan's API

First-class API access to Rowan, structured data formats, and easy scripting and data pipeline creation.
Jul 10, 2024 · Corin Wagen

Security

At Rowan, our goal is to build software tools that help scientists with their research. An important part of this mission is that actual scientists need to feel comfortable using our software without worrying about security or privacy.

Security

Security

How Rowan protects user data and confidential chemical structures.
Mar 14, 2024 · Corin Wagen
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