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OpenEye Toolkits v2014.Feb released(ENP Newswire Via Acquire Media NewsEdge) ENP Newswire - 20 February 2014 Release date- 17022014 - OpenEye is pleased to announce the release of the OpenEye Toolkits v2014.Feb. This release is a major milestone for OEChem - 10 years as an OpenEye product! In recognition of that, we are releasing OEChem 2.0 to clean up some rough edges and include some important new features. We are committed to maintaining a stable API and thus the vast majority of programs written with previous versions of OEChem should continue to be supported in the OEChem 2.x series. The only 'backwards breaking' functional change that everyone will see is something that we feel all users will appreciate: '.smi' will now output molecules with stereochemistry. This release also features the addition of two new toolkits to the collection: Szmap TK - provides access to the core functionality used by the SZMAP application and enables the calculation of solvent energies and probabilities at arbitrary points in space. It also provides access to probe geometry for output and display. OEMedChem TK - is still in the experimental stages and does not yet have a finalized API. However, it provides many useful and interesting tools that have been requested by our users. Please note, the existing API may (and most likely will) change in a future toolkit release. The toolkits are available for download now. To obtain a license, please contact your account manager or email [email protected]. NEW FEATURES - OECHEM 2D coordinate generation has been added as a new API point (OEGenerate2DCoordinates) and is automatically called when writing .sdf, .mdl, and .cdx files when the associated molecule had no coordinates Support for .csv, comma-separated values, file format has been added Fast random access to all OEChem file formats through the new OEMolDatabase class Added OEAddLicenseFromHttp to Python, Java, and .NET toolkits to enable fetching license information from a server instead of the standard text file. This is not currently supported in C++. IMPROVEMENTS AND FIXES - JAVA The layout of the Java package has been simplified. Unzipping the distribution now creates a single directory named in the following form: OpenEye-Java-Version-Platform-Arch. This directory includes the following subdirectories and files: lib, doc, examples, verify, and README.txt. The OpenEye jar can be found in the lib directory. Run verify.py in the verify directory to confirm a working distribution. All Java APIs that take primitive arrays as arguments have been optimized. The Java toolkits no longer run a separate finalizer thread to automatically close() file-like objects as it was not guaranteed to run close() for all objects. Users are required to call close() for any object that provides that method. The Java toolkits no longer use OESwigBase and OENativePointer to circumvent the Java garbage collector. These constructs are no longer necessary with the newer versions of Java. IMPROVEMENTS AND FIXES - PYTHON The Python toolkits no longer break interactive Python interpreters on Windows. Previously, importing the OpenEye Python toolkits would cause any subsequent commands typed into the interpreter to return a very confusing SyntaxError. GENERAL NOTICES Added support for OSX 10.9 Mavericks. The next toolkit release (2014.Jun) will be the last to support OSX 10.7. This release will be the last release to support OSX 10.6. The next release (2014.Jun) will be the last to support 64-bit Ubuntu 10.04. GCC 4.8.2 support has been added for RHEL6. GCC 4.8.1 had a bug that made it impossible to compile OpenEye header files. Please use 4.8.2+. Experimental support for Python 3.3 added. For additional details on the individual toolkits, please see the specific release notes. The OpenEye Toolkits are now available for download. Existing licenses will continue to work. If a new license is needed, please contact your account manager or email [email protected] to request one RESOURCES *Download Documentation Request evaluation Product information Release notes (detailed) Quick Start - C++, C#, Java, Python OEChem TK OEDepict TK OEDocking TK Grapheme TK GraphSim TK Lexichem TK MolProp TK Omega TK QuacPac TK Shape TK Spicoli TK Szybki TK Zap TK 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 Joseph Corkery, M.D. Vice President, Business Development +1-505-473-7385 x76 Email: [email protected] (c) 2014 Electronic News Publishing - |