OpenEye is pleased to announce the release of OpenEye Toolkits v2015.October. These libraries include the usual support for C++, Python, C# and Java.
New Features
- FastROCS TK was added to the OpenEye toolkits collection
- Molecule reading performance improvement in OEChem TK
- The capabilities of the OEBio-Fragment Network have been expanded
- 213 new ring templates have been added to the OEChem TK built-in ring dictionary
FastROCS TK
FastROCS is joining the pantheon of OpenEye toolkits as FastROCS TK. Shape technology continues to be at the center of OpenEye's scientific mission, and the unprecedented performance gains of FastROCS TK continues to enable new science to be explored throughout the molecular modeling community. FastROCS TK is only available in Python on 64-bit Linux platforms. If your FastROCS license was created before May 19th, 2015, please contact sales@eyesopen.com for a new license. FastROCS TK requires that the relevant "python" feature be turned on for access to FastROCS TK.
Example of depicting the results of FastROCS TK
OEChem TK: Molecule Reading Performance Improvement
In addition to extending the capability of OpenEye’s toolkits, improving the performance of their existing functionalities is also important to us. We continually work to increase the performance of the molecule readers in OEChem TK to accommodate our field’s ever-growing molecule databases. Significant effort has been made to accelerate reading molecules into OEMol. The graph below illustrates the overall results of the code optimizations performed since the previous release (2015.Jun).
Performance improvement in C++. See OEChem TK‘s detailed release notes for the other languages.
Note
- OEB-OEMol - OpenEye OEBinary file format stores molecules as OEMol (multi-conformer molecule representation)
- OEB-OEGraphMol - OpenEye OEBinary file format stores molecules as OEGraphMol (single-conformer molecule representation)
OEBio: Fragment Network
The 2015.Feb release introduced the visualization of receptor-ligand interactions by Grapheme TK. The following2015.Jun release provided automatic identification of ligands by OEBio TK. This release extends these capabilities by providing read-only access to the fragment network data structure that can store interactions perceived by OEDocking TK. Several classes and predicates that provide convenient ways to examine various interactions types between a ligand and a protein have been also introduced.
Protein-Ligand interaction
For more details about using these new APIs, see the example in the Perceive and Print Protein-Ligand Interactionssection.
OpenEye Python Toolkits
- The OpenEye Python Toolkits’ installation command has been changed to:
pip install -i https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits
PLATFORM SUPPORT
- This is the last release to support FastROCS TK on Ubuntu 12.
- The 2016.Feb release will be the last release to support Ubuntu 12 for all toolkits.
- The 2015.Oct release is the last release to support OS X 10.8.
AVAILABILITY
OpenEye Toolkits v2015.Oct 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 sales@eyesopen.com.
Please see the release notes for full and specific details on improvements and fixes.
RESOURCES
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About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, NM, with offices in Boston, Cologne, Strasbourg, 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:
- Cheminformatics
- Structure Generation
- Shape Comparison
- Docking
- Fragment Replacement
- Electrostatics
- Crystallography
- Visualization
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 Mac OS X.
For additional information
Jeffrey Grandy
Senior Director, Global Sales
+1-415-863-3032
Email: sales@eyesopen.com