OEToolkits 2012.JunΒΆ

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

OEChem TK:1.8.0
OEDepict TK:2.0.3
OEDocking TK:1.1.2
Grapheme TK:1.0.3
GraphSim TK:2.0.2
Grid TK:1.4.0
Lexichem TK:2.1.2
MolProp TK:2.1.3
Omega TK:2.4.6
Quacpac TK:1.5.2
Shape TK:1.8.2
Spicoli TK:1.1.2
Szybki TK:1.7.1
Zap TK:2.1.3
  • This release brings about the following changes in platform support:
    • Added support for 64-bit Ubuntu 12.04 LTS. A reminder that 32-bit will not be supported on future linux distributions.
    • Last release to support Visual Studio 2003. Please upgrade to Visual Studio 2008 or 2010.
    • Last release to support Python 2.5 on Windows. Please upgrade to Python 2.6 or 2.7.
    • Last release to support OSX 10.5. Please upgrade to OSX 10.6 or 10.7.

Warning

OEChem has undergone a major revision change from 1.7.7 to 1.8.0 to indicate that bugs were fixed in isomeric canonical smiles generation that could potentially change the smiles generated. A benchmark over 24.0 million unique compounds only yielded changes in 42 of the compound’s isomeric canonical smiles. These 42 compounds fall into the following classes:

  • broken porphyrins
  • cross linked organo metalics
  • cross linked high molecular weight macrocycles
  • trivalent and tetravalent oxygens
  • polycyclic hydrazine dyes

See the OEChem release notes for a more specific description of these minor algorithmic changes.