Getting Started
Front Matter
Installation
Using C# with VS2015
Using C# with VS2013
How to import the toolkits
Release Notes
Release Highlights 2018.Oct
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
Preliminary 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
OEDocking Toolkit
Introduction
Theory
API
Release Notes
Bibliography
Indices and Tables
Omega Toolkit
Theory
Examples
API
Preliminary 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
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
Toolkits-2018.Oct.1-csharp
Docs
»
Quacpac Toolkit 2.0.0
»
Release Notes
»
Quacpac TK 1.8.4
Quacpac TK 1.8.4
¶
New features
¶
The number of
methods
available for use with
OEAssignPartialCharges
is now defined as
OECharges.Max
.
A timer has been added to tautomer enumeration.
OETautomerOptions.SetMaxSearchTime
and
OETautomerOptions.GetMaxSearchTime
can be used to set and get a time limit for searching tautomers, respectively.
Major bug fixes
¶
Calling
OEAssignPartialCharges
on a molecule with no formal charges with the method
OECharges.Initial
no longer returns
false
.
Deprecated functionality
¶
OECharges.OPLS
charging model is no longer supported with
OEAssignPartialCharges
function.