OEToolkits 1.7.4ΒΆ

This is a new release of the OpenEye Toolkits with versions of the following libraries:

OEChem TK:1.7.4
GraphSim TK:1.0.0
Grid TK:1.3.4
Lexichem TK:2.0.2
MolProp TK:2.1.1
Ogham TK:1.7.1
Omega TK:2.4.1
Quacpac TK:1.4.1
Shape TK:1.8.0
Spicoli TK:1.1.0
Szybki TK:1.5.0
Zap TK:2.1.1
Docking TK:1.0.0
  • This release of the OpenEye toolkit suite introduces a major new library, the :Docking TK:.
  • The license error handling has been significantly improved to provide more descriptive error messages for why exactly a given license has failed. So instead of seeing “General failure to decrypt” as the license failure reason it will actually report “expired” or “version number” if that is the reason.
  • The OE*IsLicensed functions provided in each library will now report when the license expired if it is already expired instead of just erroring out.

Note

The above two changes do not affect licenses at all. Old and new licenses should continue to work exactly the same.

The following release notes are only for the python toolkit:

  • OEBase.AddData, and thus any class that inherits from OEBase like molecules, now works properly on complex data types, such as molecules, grids, and surfaces. Before this release, OEBase.AddData was implemented in python for complex data types using OEBase.SetData, so any previous data set was blown away. This release fixes OEBase.AddData for complex types to have proper AddData semantics.

  • MiniMols and DBMols can now be attached as generic data.

  • The Spicoli python module can now be queried for its license status without the need for a valid Spicoli license.

  • The error message has been greatly improved when the OpenEye python libraries load to detect a mismatch between the platform being run on and what is actually installed. The intention is to make trouble shooting this common problem easier.

  • Added the ability to run a 32-bit python with a 32-bit OpenEye python installation on a 64-bit machine. Some third party libraries have not been ported to 64-bit yet so this should ease the use of OpenEye libraries with these tools. Note, the python interpreter is directly queried for the machine architecture, not the operating system itself, i.e., the uname command.

    Note

    OSX 10.6 uses the VERSIONER_PYTHON_PREFER_32_BIT environment variable to specify what version of python to use, so the OpenEye libraries obey this environment variable as well.

  • The OpenEye libraries used to insert integer keys into python’s main dictionary. This caused problems with downstream tools like PyDoc that would expect keys to only be strings. This has been fixed so that those entry are now strings.