Toolkit Version 2022.2
2022.2 Highlights
OEToolkits 2022.2.2
OEToolkits 2022.2.1
MCS based fix during OMEGA Conformer Generation
New ShapeFit Algorithm for Pose Prediction
Protein-ligand Optimization with ff14SB forcefield and PB solvent model
New
BROOD
Fragment Databases
Detailed Release Notes 2022.2
OEChem TK 3.3.1
OEBio TK 3.3.1
OESystem TK 3.3.1
OEPlatform TK 3.3.1
OEDepict TK 2.5.1
OEDocking TK 4.2.0
FastROCS TK 2.2.3
Grapheme TK 1.4.6
GraphSim TK 2.5.5
Lexichem TK 2.8.0
OEMedChem TK 1.1.7
MolProp TK 2.6.1
OEFF TK 2.5.1
Omega TK 4.2.1
Quacpac TK 2.2.1
Shape TK 3.5.1
Sitehopper TK 2.0.2
Spicoli TK 1.5.5
Spruce TK 1.5.1
Szybki TK 2.5.1.2
Szybki TK 2.5.1.1
Recent Release History
Release Highlights 2022.1
Release Highlights 2021.2
Release Highlights 2021.1
Previous Release History
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 C#
License for OpenEye Toolkits
Installation
Introduction
Prerequisites
GPU Prerequisites
Download the OpenEye .Net distribution
Installation
The Global Assembly Cache
Using C# with VS2017 or VS2019
Creating a new project
Adding references to the OpenEye assemblies
Changing the build target
Adding code to the project
Deploying the program to another machine
How to import the toolkits
Legal Notices
Copyright and Trademarks
Sample Code
Citation
Technology Licensing
Informatics and Modeling Toolkits
OEChem Toolkit
Introduction
Theory
Examples
API
Release History
OEDepict Toolkit
Introduction
Theory
Examples
API
Appendices
Release History
OEDocking Toolkit
Introduction
Theory
OEDocking Examples
OEModels Examples
API
Release History
Grapheme Toolkit
Introduction
Theory
Examples
Preliminary API
API
Release History
GraphSim Toolkit
Introduction
Theory
Examples
API
Release History
Index
Lexichem Toolkit
Theory
Examples
API
Release History
OEMedChem Toolkit
Introduction
Theory
Examples
API
Release History
MolProp Toolkit
Theory
Examples
API
Release History
Omega Toolkit
Theory
OMEGA Examples
API
Release History
Quacpac Toolkit
Theory
Examples
API
Preliminary API
Release History
Shape Toolkit
Theory
Examples
API
Preliminary API
Deprecated API
Release History
Spicoli Toolkit
Theory
API
Release History
Szmap Toolkit
Introduction
Theory
Examples
API
Release History
Szybki Toolkit
Theory
API
Preliminary API
Examples: Working with Szybki TK
Release History
Zap Toolkit
Theory and Examples
API
Release History
Glossary
Bibliography
Toolkits--csharp
All OpenEye Documentation
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Contents
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Informatics and Modeling Toolkits
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Quacpac Toolkit 2.2.1.2
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API
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OEMolAM1 Classes
OEMolAM1 Classes
ΒΆ
OEAM1
Constructors
operator=
CalcAM1
GetOptions
GetResults
OEAM1Options
Constructors
operator=
GetMaxScfIter
GetNumericGradDelta
GetSCFTolerance
GetSemiMethod
SetMaxScfIter
SetNumericGradDelta
SetSCFTolerance
SetSemiMethod
OEAM1Results
Constructors
operator=
GetAtomicBondOrder
GetBondOrder
GetBondOrders
GetCharges
GetEnergy
GetNumSCFCycles
IsConverged
OEOptimizedAM1
Constructors
operator=
CalcAM1