Toolkit Version 2022.1
2022.1 Highlights
Enhanced Stereo Information Support
Sheffield Solvation Model for Proteins
Spruce Filter and Design Unit Validation
Multistate Heuristic pKa Model
Detailed Release Notes 2022.1
OEChem TK 3.3.0
OEBio TK 3.3.0
OESystem TK 3.3.0
OEPlatform TK 3.3.0
OEGrid TK 3.3.0
OEDepict TK 2.5.0
OEDocking TK 4.1.2
FastROCS TK 2.2.2
Grapheme TK 1.4.5
GraphSim TK 2.5.4
Lexichem TK 2.7.5
OEMedChem TK 1.1.6
MolProp TK 2.6.0
OEFF TK 2.5.0
Omega TK 4.2.0
Quacpac TK 2.2.0
Shape TK 3.5.0
Sitehopper TK 2.0.1
Spicoli TK 1.5.4
Spruce TK 1.5.0
Szmap TK 1.6.4
Szybki TK 2.5.0
Zap TK 2.4.3
Recent Release History
Release Highlights 2021.2
Release Highlights 2021.1
Release Highlights 2020.2
Previous Release History
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 Python
Licensing
Legal Notices
Installation
Prerequisites
GPU Prerequisites
GPU-Related Requirements
Installing Python on macOS and Linux
Linux & macOS
Windows
Uninstallation
Using PyCharm
Create a new project
Adding OpenEye Python package to your project
Adding a module to your project
Third Party Licensing
Zstandard
InChI
Computational Crystallography Toolbox (CCTBX) / MolProbity
GEMMI - GEneral MacroMolecular I/O
OpenSSL
GCC
How to import the toolkits
Legal Notices
Sample Code
Citation
Informatics and Modeling Toolkits
OEChem Toolkit
Introduction
Theory
Examples
API
Release History
Glossary
Bibliography
OEDepict Toolkit
Introduction
Theory
Examples
API
Appendices
Release History
Glossary
Bibliography
OEDocking Toolkit
Introduction
Theory
OEDocking Examples
OEModels Examples
API
Release History
Bibliography
FastROCS Toolkit
Introduction
FastROCS vs ROCS
Installation
FastROCS Architecture
Examples
Tutorials
API
Release History
Bibliography
OEFF Toolkit
Theory
OEFF Examples
OEFF API
Release History
Bibliography
Grapheme Toolkit
Introduction
Theory
Examples
Preliminary API
API
Release History
GraphSim Toolkit
Introduction
Theory
GPU Fast Fingerprints
Examples
API
Release History
Glossary
Bibliography
Lexichem Toolkit
Theory
Examples
API
Release History
Bibliography
OEMedChem Toolkit
Introduction
Theory
Examples
API
Release History
Bibliography
MolProp Toolkit
Theory
Examples
API
Release History
Bibliography
Omega Toolkit
Theory
GPU-Omega
OMEGA Examples
API
Release History
Bibliography
Quacpac Toolkit
Theory
Examples
API
Preliminary API
Release History
Bibliography
Shape Toolkit
Theory
Examples
API
Preliminary API
Deprecated API
Release History
Bibliography
SiteHopper Toolkit
Introduction
GPU-Related Requirements
Examples
Preliminary OESiteHopper API
Release History
Spicoli Toolkit
Theory
API
Release History
Glossary
Bibliography
Spruce Toolkit
Introduction
Theory
Iridium
Examples
OESpruce API
Preliminary OESpruce API
Release History
Szmap Toolkit
Introduction
Theory
Examples
API
Release History
Bibliography
Szybki Toolkit
Theory
API
Preliminary API
Examples: Working with Szybki TK
Release History
Bibliography
Zap Toolkit
Theory and Examples
API
Release History
Toolkits--python
All OpenEye Documentation
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Contents
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Informatics and Modeling Toolkits
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OEChem Toolkit 3.3.0.1
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API
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OEMath Classes
OEMath Classes
ΒΆ
OEKernelPLS
Constructor
operator=
Fit
GetB0
GetBValues
GetNumFeaturesUsed
Predict
OEMatrix
Constructors
operator=
AddRow
Clear
GetData
GetNumColumns
GetNumRows
Resize
SetRowData
Transpose
OESquareMatrix
Constructors
operator=
Resize