The OpenEye toolkits are programming libraries, commonly called software development kits (SDKs), for creating custom applications, scripts and/or web services. All of the toolkits are developed in C++ to ensure exceptional performance but are also available to developers in Python, Java, and .NET for maximum flexibility and utility. Each toolkit has its own well documented and stable API with extensive examples. The toolkits are broadly categorized into two major suites: Cheminformatics and Modeling.
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.
|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|
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.
|OEDocking TK||Molecular docking and scoring (used in OEDocking)|
|Omega TK||Conformer generation (used in OMEGA)|
|Shape TK||3D shape description, optimization, and overlap (used in ROCS)|
|Spicoli TK||Surface generation, manipulation, and interrogation (used in VIDA)|
|Szmap TK||Understanding water interactions in a bind site (used in SZMAP)|
|Szybki TK||General purpose optimization with MMFF94 (used in SZYBKI)|
|Zap TK||Calculate Poisson-Boltzmann electrostatic potentials (used in EON)|
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.