Toolkit Development Platform

Cheminformatics

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

Modeling

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 binding 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.