OEToolkits 1.7.1¶
This is a new release of the OpenEye Toolkits with versions of the following libraries:
- OEChem TK
1.7.1
- GraphSim TK
1.0.0
- Grid TK
1.3.3
- Lexichem TK
2.1.0
- MolProp TK
- Ogham TK
- Omega TK
1.4.0
- Quacpac TK
1.4.1
- Shape TK
1.4.0
- Spicoli TK
1.1.0
- Szybki TK
- Zap TK
2.1.1
There are two major additions to the OpenEye toolkit suite with this release:
- GraphSim TK
A toolkit for doing 2D molecule similarity. The methods currently implemented are:
Path based fingerprints
MACCS key fingerprints
LINGOS
- MolProp TK
A toolkit derived from OpenEye’s FILTER technology. This toolkit is useful for calculating an extensive list 2D molecular properties and building custom filters around these properties.
Note
The version number of MolProp TK will track with the FILTER application to indicate similarities.
This release of OEChem introduces many bug fixes and new features provided they didn’t break source-level compatibility with 1.7.0.
This release completes the transition from the old LaTeX based documentation system to the new reStructuredText based system. This includes better support for Python and Java in the manuals as separate manuals for every library.
The
OE_ARCHenvironment variable has been introduced to force the python libraries to load shared libraries for a specific architecture. This can be useful for getting OpenEye libraries to work on non-officially-supported platforms.Quacpac: Added support for writing a custom OETautomerMolFunction or OETyperMolFunction in Python by deriving from the base class.