Toolkit Development Platform

Cheminformatics Development Platform

Cheminformatics Development Platform

OpenEye provides a large suite of cheminformatics toolkits to solve a wide variety of problems in molecule handling and representation.

OEChem - Our core cheminformatics toolkit, OEChem, is the basis for all the handling of molecules that takes place within any of OpenEye’s tools.

OpenEye provides access to these technologies in a very broad way, covering a wide variety of modern operating systems (OS X, RedHat, SuSE, Ubuntu, Windows) and languages (C++, C#, Java, Python), so we work wherever you work. Our 4 month release cycle allows us to adapt to the rapidly changing landscape of platforms preferred by our customers, but at the same time perform the extensive testing to ensure the reliability that is a hallmark of OpenEye’s tools. To help users get started with our cheminformatics toolkits we provide extensive documentation and a large number of example scripts. For more complex problems we provide a Python cookbook, which contains complete solutions to problems that require the use of two or more toolkits in combination. For those seeking even more in-depth assistance when using our toolkits to solve their problems we offer a custom coding service.

For more detailed information on the OpenEye Development Platform, check out the links below:

Documentation   >   Evaluate

Image Map

The OpenEye Toolkit Ecosystem


The Cheminformatics suite of toolkits provides the core foundation upon which all of the OpenEye applications and remaining toolkits are built. The Cheminformatics suite is a collection of seven individual yet interdependent toolkits that are described in the table below.

  Toolkit Major Functionality
  FastROCS TK Real-time shape similarity for virtual screening, lead hopping & shape clustering
  OEChem TK Core chemistry handling and representation as well as molecule file I/O
  OEDepict TK 2D Molecule rendering and depiction
  Grapheme™ TK Advanced molecule rendering and report generation
  GraphSim TK 2D molecular similarity (e.g. fingerprints) 
  Lexichem TK  name-to-structure, structure-to-name, foreign language translation 
  MolProp TK Molecular property calculation and filtering 
  Quacpac TK Tautomer enumeration and charge assignment
  MedChem TK Matched molecular pair analysis, fragmentation utilities, and molecular complexity metrics


The Modeling suite of toolkits provides the core functionality underlying OpenEye's defining principle that shape & electrostatics are the two fundamental descriptors determining intermolecular interactions. Many of the toolkits in the Modeling suite are directly associated with specific OpenEye applications and can therefore be used to create new or extend existing functionality associated with those applications.

  Toolkit Major Functionality
  OEChem TK Core chemistry handling and representation as well as molecule file I/O
  OEDocking TK Molecular docking and scoring
  Omega TK Conformer generation
  Shape TK 3D shape description, optimization, and overlap
  Spicoli TK Surface generation, manipulation, and interrogation
  Szmap TK Understanding water interactions in a bind site
  Szybki TK General purpose optimization with MMFF94
  Zap TK Calculate Poisson-Boltzmann electrostatic potentials

Getting Started

In addition to the extensive API documentation provided for each toolkit, we also provide a Python Cookbook containing an ever growing collection of solutions and practical examples for cheminformatics and molecular modeling problems.

To learn more about what others are doing, please visit our Integration Partners page showcasing a wide variety of organizations using OpenEye tools to provide their own custom solutions and services.