OpenEye Scientific Software
OpenEye Scientific Software is an American software company which develops large-scale molecular modelling applications and toolkits.Scope
Primarily geared towards drug discovery and design, areas of application include conformation generation, docking, shape comparison, charge/electrostatics, cheminformatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and platform independence.
OpenEye makes much of its technology available as toolkits suitable for custom development. The toolkits are available in multiple languages: C++, Python, Java and C#.Application software
Programming libraries providing other applications with object-oriented accessibility to a given set of capabilities.
- OEChem TK - Cheminformatics and 3D molecular data handling.
- OEDepict TK - Elegant 2D structure rendering of compounds.
- OEDocking TK - Docking and scoring.
- Grapheme TK - Advanced structure rendering of compounds.
- GraphSim TK - 2D molecular fingerprints and similarity calculations.
- Lexichem TK - State-of-the-art compound name and structure interconversion with support for multiple languages.
- MolProp TK - 2D molecular property calculation and filtering.
- QuacPac TK - Tautomer generation.
- Omega TK - Conformer generation.
- Shape TK - Molecular shape comparisons based on 3D overlays.
- Spicoli TK - Rapid molecular surface generation and manipulation.
- Szmap TK - Water interactions in the binding site.
- Szykbi TK - Generalized function optimization, e.g. molecular structure optimization.
- Zap TK - An efficient Poisson-Boltzmann electrostatics solver.
