Toolkits v2011.1.1 released
- The official debut of Grapheme TK - mapping 3D properties to 2D depictions
- The rebirth of Ogham TK into OEDepict TK enabling major new advances in 2D molecular communication
- The addition of two new fingerprint types (Circular and Tree) to GraphSim TK
- C# support available for all the toolkits (see the C# Quick Start guide for more details)
- Quality documentation with extensive examples
- Countless other improvements, enhancements and of course bug fixes
RESOURCES
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Given the large number of toolkits and the breadth of the changes in this release, the individual toolkit release notes have been attached as a separate document to this email. However, there are a number of important package-wide notices that are listed below:
- The "Ogham TK 1.x" API is deprecated. The API is still available in OEDepict TK 2.0, but will be removed in a future release.
- The version number of the toolkits package is no longer tied to the version of OEChem inside the package. The version number will now be structured as [year].[release].[build] where [year] represents the year the package was release, [release] is a sequentially increasing number marking the release within the year, and [build] is an arbitrary number used for internally tracking the exact state of the package.
- The default visibility of symbols in the OpenEye libraries is now set to be hidden. This can drastically lower the number of symbols exported from a given library, improving compile and share library load times.
When building with Microsoft Visual Studio, the OpenEye header files will enforce that you build with the correct version of the compiler.
- The Python toolkits now allow for the "OE_ARCH" environment variable to contain multiple colon separated options.
- The Java toolkits now ship as a single JAR file to ease use. Note, if a smaller JAR file is desired, a custom JAR can be created from only a subset of the toolkits that can also work across platforms. See the new "Java Quick Start" guide for more information.
- There are two sets of Java distributions for Linux. For the most part, if you are using a newer version of Linux (RHEL 5, RHEL 6, SLE 11, and Ubuntu 10.04 LTS), the regular distributions marked "Linux-x64" and "Linux-x86" are what you want. These are built with a newer version of GCC and provide a noticeable increase in performance over previous releases.
However, for RHEL 4 and SLED 10, these new releases are not compatible. For these two older Linux platforms, we've provided a pair of Java distributions labeled "Linux-x64-compat" and "Linux-x86-compat". Note that these "compat" releases will work on all the supported Linux platforms, albeit with a noticeable decrease in performance.
About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. 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:
- chemical informatics
- 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, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see www.eyesopen.com
For additional information
Joseph Corkery, M.D.
Vice President, Business Development
+1-505-473-7385 x76
Email: business@eyesopen.com
