OEApplications 2018.Nov

First release of all OpenEye Applications as a single package

This is the first release of OpenEye Applications as a single package. It includes all the OpenEye Applications suites except for VIDA and AFITT. The applications are built on top of the 2018.Oct release of the OpenEye Toolkits.

The application suites available as part of the package are:

  • BROOD
  • EON
  • OEDocking
  • OMEGA
  • pKa-Prospector
  • QUACPAC
  • ROCS
  • SZMAP
  • SZYBKI

ROCS: ROCS

Shape TK has gone through a major re-engineering in the OpenEye Toolkits v2017.Oct release. 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.

QUACPAC: Tautomers

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
../_images/tautomer-enumeration.png

Example of generating an ensemble of biologically relevant tautomers

Following the Quacpac TK 2.0 release in OpenEye Toolkits v2018.Oct , this 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.

General Notices

  • 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.

Platform Support

  • 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)