This is a new release of the OpenEye Toolkits with versions of the following libraries:
- OEChem TK
- OEDepict TK
- OEDocking TK
- Grapheme TK
- GraphSim TK
- Grid TK
- Lexichem TK
- MolProp TK
- Omega TK
- Quacpac TK
- Shape TK
- Spicoli TK
- Szybki TK
- Zap TK
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:
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.