OEToolkits 2012.Jun

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 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.