OpenEye is pleased to announce the release of OpenEye Applications v2018.Nov. These applications include the usual support for Linux, macOS, and Windows.
- OpenEye Applications are now released as an applications package.
- ROCS is now built on top of Shape TK 2.0.
- QUACPAC now includes improvements to the tautomer functionality.
OpenEye Applications Package
This is the first release of OpenEye Applications as a single package. It includes all the OpenEye Applications suites except AFITT and VIDA. The applications are built on top of the OpenEye Toolkits v2018.Oct release.
OpenEye Applications are to be released twice a year, in May and November, following the corresponding toolkit releases in April and October. Applications are versioned based on the release date. For example, OpenEye Applications v2018.Nov represents the first released version of the applications in November 2018.
The engine behind ROCS, Shape TK, has undergone a major rewrite. This release brings the new technology to ROCS. One consequence is that overlay optimization in ROCS is now approximately 10% faster than in its previous release. Feature improvements of future versions of ROCS will be derived from this new foundation.
This release adds several improvements to the Tautomers application in QUACPAC. Tautomer handling in molecular modeling and cheminformatics usually includes three important functions:
- Generating a canonical protomer representation for duplicate-free storage
- Generating a single tautomer suitable for visualization by chemists and modelers
- Generating an ensemble of aqueous-phase tautomers suitable for molecular modeling
Example of generating an ensemble of biologically relevant tautomers
Following t he Quacpac TK 2.0 release in OpenEye Toolkits v2018.Oct, this Tautomers release provides new APIs to cover each of these use-cases. Memory usage in cases where there are many possible tautomeric forms has been significantly improved.
- AFITT and VIDA are not included in this release. They will be included in the OpenEye Applications vMay release.
- All applications and ancillary programs are built on OpenEye Toolkits v2018.Oct
- MPI support for the applications on Windows is now based on Microsoft’s implementation of MPI. For Linux and macOS, MPI support is still based on Open MPI.
- RHEL6 (x64), RHEL7 (x64)
- Ubuntu 14.04, Ubuntu16.04 (x64) LTS
- macOS 10.11, 10.12, 10.13, 10.14
- Windows 7/8.1/10 (64 bit)
OpenEye Applications v2018.Nov are now available for download. Existing licenses will continue to work, but if a new license is required, please contact your account manager or email email@example.com.
Please see the Release Notes for full and specific details on improvements and fixes.
About OpenEye Scientific
OpenEye Scientific is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Cologne, and Tokyo. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:
- Structure Generation
- Shape Comparison
- Fragment Replacement
The software is designed for scientific rigor as well as speed, scalability, and platform independence. OpenEye makes most of its technology available as toolkits—programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors and runs on Linux, Windows, and macOS.
For additional information