Toolkit Version 2024.1
OEToolkits 2024.1.3
OEToolkits 2024.1.0
Release Highlights 2024.1.0
General Notices
Detailed Release Notes 2024.1
Bioisostere TK 4.0.0
OEChem TK 4.1.0
OESystem TK 4.1.0
OEMath TK 4.1.0
OEBio TK 4.1.0
OEGrid TK 4.1.0
OESystem TK 4.1.0
OEMath TK 4.1.0
OEDepict TK 2.5.4
OEDocking TK 4.3.1.3
OEDocking TK 4.3.1.0
FastROCS TK 2.2.6
Grapheme TK 1.5.1.3
Grapheme TK 1.5.1.0
GraphSim TK 2.6.0
Lexichem TK 2.9.1
OEMedChem TK 1.2.2
MolProp TK 2.6.4
OEFF TK 2.7.1.3
OEFF TK 2.7.1
Omega TK 5.1.0
Quacpac TK 2.2.4
Shape TK 3.6.2
SiteHopper TK 2.1.0
Spicoli TK 1.6.0
Spruce TK 1.6.0
Szmap TK 1.7.0
Szybki TK 2.7.1.3
Szybki TK 2.7.1.0
Zap TK 2.4.7
Recent Release History
OEToolkits 2023.2
OEToolkits 2023.1
Release Highlights 2022.2
Release Highlights 2022.1
Previous Release History
Release Highlights 2021.2
Release Highlights 2021.1
Release Highlights 2020.2
Release Highlights 2020.1
OEToolkits 2019.Oct
OEToolkits 2019.Apr
OEToolkits 2018.Oct
OEToolkits 2018.Feb
OEToolkits 2017.Oct
OEToolkits 2017.Jun
OEToolkits 2017.Feb
OEToolkits 2016.Oct
OEToolkits 2016.Jun
OEToolkits 2016.Feb
OEToolkits 2015.Oct
OEToolkits 2015.Jun
OEToolkits 2015.Feb
OEToolkits 2014.Oct
OEToolkits 2014.Jun
OEToolkits 2014.Feb
OEToolkits 2013.Oct
OEToolkits 2013.Jun
OEToolkits 2013.Feb
OEToolkits 2012.Oct
OEToolkits 2012.Jun
OEToolkits 2012.Feb
OEToolkits 2011.Oct
OEToolkits 2011.1
OEToolkits 1.7.4
OEToolkits 1.7.2
OEToolkits 1.7.1
OEToolkits 1.7.0
Introduction
Toolkit API
Release Cycle
Getting Started with OpenEye Java
License for OpenEye Toolkits
Introduction
Prerequisites
Platform Support
Windows
Linux
macOS
GPU Prerequisites
GPU-Related Requirements
Supported Platforms
Supported GPUs
NVIDIA Drivers
Performance Tuning
Download the OpenEye Java distribution
Installation
Using Apache Maven with OpenEye
Requirements
Creating a Maven Project
Using OpenEye Artifacts
Finding Available OpenEye Versions
Using OpenEye in HelloMaven
Using Maven to Compile and Run
Thoughts
Conclusion
How to Develop with the OpenEye Java Toolkit in Eclipse
Creating a New Project
Adding a Class to Our Project
Running Our Example inside Eclipse
Creating an Executable JAR
How to Develop with the OpenEye Java Toolkit in IntellJ IDEA
Creating a New Project
Create a Package and a Class
Running Our Example inside IDEA
Creating an Executable JAR
Creating an Example on the command line
Creating a custom oejava jar file
Examples of creating a special jar
How to import the toolkits
Legal Notices
Copyright and Trademarks
Sample Code
Citation
Technology Licensing
Informatics and Modeling Toolkits
OEChem TK
Introduction
Theory
Examples
API
Release History
OEDepict TK
Introduction
Theory
Examples
API
Appendices
Release History
OEDocking TK
Introduction
Theory
OEDocking Examples
OEMakeReceptor Examples
OEModels Examples
API
Release History
FastROCS™ TK
Introduction
FastROCS vs ROCS
Installation
FastROCS Architecture
Examples
Tutorials
API
Release History
Grapheme™ TK
Introduction
Theory
Examples
Preliminary API
API
Release History
GraphSim TK
Introduction
Theory
GPU Fast Fingerprints
Examples
API
Release History
Lexichem TK
Theory
Examples
API
Release History
OEMedChem TK
Introduction
Theory
Examples
API
Release History
MolProp TK
Theory
Examples
API
Release History
Omega TK
Theory
GPU-Omega
OMEGA Examples
API
Release History
Quacpac TK
Theory
Examples
API
Preliminary API
Release History
Shape TK
Theory
Examples
API
Deprecated API
Release History
Spicoli TK
Theory
API
Release History
Szmap TK
Introduction
Theory
Examples
API
Release History
Szybki TK
Introduction
Theory
API
Preliminary API
Examples: Working with Szybki TK
Release History
Zap Toolkit
Theory and Examples
API
Release History
OpenEye Glossary of Terms
Bibliography
Toolkits--java
All OpenEye Documentation
»
Contents
»
Informatics and Modeling Toolkits
»
Quacpac Toolkit 2.2.4.3
»
API
»
Preliminary OEProton Class
Preliminary OEProton Class
¶
OEChargeParameter
Constructors
operator=
OEMultistatepKaModel
Constructors
operator=
Init
CalculateNumOfMicrostates
GetModelMolecule
GetAtompKaRange
GetAtomAdjTypeAtNeutralpH
GenerateMicrostates
GetMicrostates
HasAdjTypeAtNeutralpH
HaspKaRange
SetAllAtomspKaData
OEMultistatepKaModelOptions
Constructors
GetpH
SetpH
GetProcessCarbons
SetProcessCarbons
GetMaxNumMicrostates
SetMaxNumMicrostates