Toolkit Version 2023.1
2023.1 Highlights
Release Highlights 2023.1
General Notices
Detailed Release Notes 2023.1
OEChem TK 3.4.0
OESystem TK 3.3.1
OEPlatform TK 3.3.1
OEDepict TK 2.5.2
OEDocking TK 4.2.1
FastROCS TK 2.2.4
Grapheme TK 1.4.7
GraphSim TK 2.5.6
Lexichem TK 2.8.1
OEMedChem TK 1.2.0
MolProp TK 2.6.2
OEFF TK 2.5.2
Omega TK 4.2.2
Quacpac TK 2.2.2
Shape TK 3.6.0
Sitehopper TK 2.0.3
Spicoli TK 1.5.6
Spruce TK 1.5.2
Szmap TK 1.6.6
Szybki TK 2.6.0
Zap TK 2.4.5
Recent Release History
Release Highlights 2022.2
Release Highlights 2022.1
Release Highlights 2021.2
Previous Release History
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 C++
License for OpenEye Toolkits
Prerequisites
Windows
Linux
macOS
GPU Prerequisites
GPU-Related Requirements
Supported Platforms
Supported GPUs
NVIDIA Drivers
Performance Tuning
Download the OpenEye C++ distribution
Installation
Toolkit Examples
Building the Examples (Linux / macOS)
Building the Examples (Windows)
Running the Examples
Building Toolkit Projects
Building with CMake (Linux / macOS)
Single-Build Distributions (Linux)
Building with CMake (Windows)
Building Directly with Other Build Tools
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
OEModels Examples
API
Release History
FastROCS™ TK
Introduction
FastROCS vs ROCS
Installation
FastROCS Architecture
Examples
Tutorials
API
Release History
OEFF TK
Theory
OEFF Examples
OEFF 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
Preliminary API
Deprecated API
Release History
SiteHopper TK
Introduction
GPU-Related Requirements
Examples
Preliminary OESiteHopper API
Release History
Spicoli TK
Theory
API
Release History
Spruce TK
Introduction
Theory
Iridium
Examples
OESpruce API
Preliminary OESpruce API
Release History
Szmap TK
Introduction
Theory
Examples
API
Release History
Szybki TK
Theory
API
Preliminary API
Examples: Working with Szybki TK
Release History
Zap TK
Theory and Examples
API
Release History
Glossary
Bibliography
Toolkits--cpp
All OpenEye Documentation
»
Contents
»
Informatics and Modeling Toolkits
»
Sitehopper Toolkit 2.0.3.0
»
Preliminary OESiteHopper API
»
OESiteHopper Classes
OESiteHopper Classes
¶
OESiteHopperDatabase
Constructors
Open
operator bool
Add
AddDirectory
Close
GetDesignUnit
GetIDByTitle
GetMaxMolIdx
GetMolecule
GetOptions
GetSequenceInfo
GetTitle
OESiteHopperDatabaseOptions
Constructors
GetPatchOptions
SetPatchOptions
operator=
CreateCopy
OESiteHopperPatchOptions
Constructors
operator=
GetResidueCutoff
GetSiteSize
GetSurfaceCutoff
GetScaleFactor
GetUserStartsScaleFactor
SetResidueCutoff
SetSiteSize
SetSurfaceCutoff
SetScaleFactor
SetUserStartsScaleFactor
CreateCopy
GetColorForceField
OESiteHopperResults
Constructors
operator=
GetColorScale
GetColorTanimoto
GetPatchScore
GetRank
GetSequenceSimilarity
GetShapeTanimoto
SetColorScale
SetColorTanimoto
SetRank
SetSequenceSimilarity
SetShapeTanimoto
OESiteHopperScore
Constructors
operator=
GetDesignUnit
GetID
GetTitle
GetTransform
SetDesignUnit
SetID
SetTitle
SetTransform
OESiteHopperSearch
Constructors
operator bool
Search
OESiteHopperSearchBase
Constructors
operator bool
Search
OESiteHopperSearchOptions
Constructors
GetMaxHits
GetNCPU
GetNormalizeAndRescore
GetScoreCutoff
GetSequenceCutoff
GetUseGPU
SetMaxHits
SetNCPU
SetNormalizeAndRescore
SetScoreCutoff
SetSequenceCutoff
operator=
CreateCopy