Getting Started
Front Matter
Licensing
Installation
Using PyCharm
GCC Licensing
How to import the toolkits
Release Notes
Release Highlights 2018.Feb
Detailed Release Notes
Previous Release Highlights
Toolkit API
Release Cycle
OEChem Toolkit
Introduction
OEChem Theory
OESystem Theory
OEBio Theory
OEGrid Theory
Examples
OEChem API
OESystem API
OEPlatform API
OEMath API
OEBio API
Release Notes
Glossary and Bibliography
Indices and tables
OEDepict Toolkit
Introduction
Theory
Examples
Appendices
API
Release Notes
Glossary and Bibliography
Indices and Tables
Grapheme Toolkit
Introduction
Theory
Examples
API
Release Notes
Indices and Tables
GraphSim Toolkit
Introduction
Theory
Examples
API
Release Notes
Glossary and Bibliography
Indices and Tables
Lexichem Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEMedChem Toolkit
Introduction
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
MolProp Tookit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
Quacpac Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEFF Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEDocking Toolkit
Introduction
Theory
API
Release Notes
Bibliography
Indices and Tables
Omega Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
Shape Toolkit
Theory
Examples
API
Deprecated API
Release Notes
Bibliography
Indices and Tables
Spicoli Toolkit
Theory
API
Release Notes
Glossary and Bibliography
Indices and Tables
Spruce Toolkit
Introduction
Theory
Examples
Preliminary API
Release Notes
Indices and Tables
Szmap Toolkit
Introduction
Theory and Examples
API
Release Notes
Bibliography
Indices and Tables
Szybki Toolkit
Theory
API
Examples
Release Notes
Bibliography
Indices and Tables
Zap Toolkit
Theory and Examples
API
Release Notes
Reference
FastROCS Toolkit
Introduction
Theory
Examples
Tutorials
API
Release Notes
Bibliography
Indices and Tables
Toolkits-2018.Feb.1-python
Docs
»
OEDocking Toolkit 1.3.6
»
Release Notes
»
OEDocking TK 1.1.2
OEDocking TK 1.1.2
¶
Bug fixes
¶
Fixed bug where
OEDockBase.DockMultiConformerMolecule
incorrectly returned
OEDockingReturnCode_Success
in cases where no poses of the molecule that fit in the active site could be found. This method now correctly returns
OEDockingReturnCode_NoValidPoses
in this case.
Improvements
¶
Slightly increased speed of
Chemgauss4
in both docking and optimization.