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