• Toolkit Version 2021.2
    • Release Highlights 2021.2
      • SiteHopper: New Toolkit for Protein Binding Site Comparison
      • SZYBKI: OpenFF-Sage force field support
      • OEChem: MMCIF and CIF writers
    • Detailed Release Notes 2021.2
      • OEChem TK 3.2.0
      • OEBio TK 3.2.0
      • OESystem TK 3.2.0
      • OEPlatform TK 3.2.0
      • OEGrid TK 3.2.0
      • OEMath TK 3.2.0
      • OEDepict TK 2.4.7
      • OEDocking TK 4.1.1
      • FastROCS TK 2.2.1
      • Grapheme TK 1.4.4
      • GraphSim TK 2.5.3
      • Lexichem TK 2.7.4
      • OEMedChem TK 1.1.5
      • MolProp TK 2.5.7
      • OEFF TK 2.4.0
      • Omega TK 4.1.2
      • Quacpac TK 2.1.3
      • Shape TK 3.4.3
      • SiteHopper TK 2.0.0
      • Spicoli TK 1.5.2
      • Spruce TK 1.4.0
      • Szmap TK 1.6.3
      • Szybki TK 2.4.0
      • Zap TK 2.4.2
    • Recent Release History
      • Release Highlights 2021.1
      • Release Highlights 2020.2
      • Release Highlights 2020.1
    • Previous Release History
      • 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++
    • Prerequisites
      • Windows
      • Linux
      • macOS
    • GPU Prerequisites
    • GPU-Related Requirements
      • Supported Platforms
      • Supported GPUs
      • NVIDIA Drivers
      • Performance Tuning
    • Licensing
    • 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
    • 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
      • Index
    • OEDepict Toolkit
      • Introduction
      • Theory
      • Examples
      • API
      • Appendices
      • Release History
      • Glossary
      • Bibliography
      • Index
    • OEDocking Toolkit
      • Introduction
      • Theory
      • OEDocking Examples
      • OEModels Examples
      • API
      • Release History
      • Bibliography
      • Index
    • FastROCS Toolkit
      • Introduction
      • FastROCS vs ROCS
      • Installation
      • FastROCS Architecture
      • Examples
      • Tutorials
      • API
      • Release History
      • Bibliography
      • Index
    • OEFF Toolkit
      • Theory
      • OEFF Examples
      • OEFF API
      • Release History
      • Bibliography
      • Index
    • Grapheme Toolkit
      • Introduction
      • Theory
      • Examples
      • Preliminary API
      • API
      • Release History
      • Index
    • GraphSim Toolkit
      • Introduction
      • Theory
      • GPU Fast Fingerprints
      • Examples
      • API
      • Release History
      • Glossary
      • Bibliography
      • Index
    • Lexichem Toolkit
      • Theory
      • Examples
      • API
      • Release History
      • Bibliography
      • Index
    • OEMedChem Toolkit
      • Introduction
      • Theory
      • Examples
      • API
      • Release History
      • Bibliography
      • Index
    • MolProp Toolkit
      • Theory
      • Examples
      • API
      • Release History
      • Bibliography
      • Index
    • Omega Toolkit
      • Theory
      • GPU-Omega
      • OMEGA Examples
      • API
      • Release History
      • Bibliography
      • Index
    • Quacpac Toolkit
      • Theory
      • Examples
      • API
      • Preliminary API
      • Release History
      • Bibliography
      • Index
    • Shape Toolkit
      • Theory
      • Examples
      • API
      • Release History
      • Bibliography
      • Index
    • SiteHopper Toolkit
      • Introduction
      • GPU-Related Requirements
      • Examples
      • Preliminary OESiteHopper API
      • Release History
    • Spicoli Toolkit
      • Theory
      • API
      • Release History
      • Glossary
      • Bibliography
      • Index
    • Spruce Toolkit
      • Introduction
      • Theory
      • Iridium
      • Examples
      • OESpruce API
      • Preliminary OESpruce API
      • Release History
    • Szmap Toolkit
      • Introduction
      • Theory
      • Examples
      • API
      • Release History
      • Bibliography
      • Index
    • Szybki Toolkit
      • Theory
      • API
      • Preliminary API
      • Examples: Working with Szybki TK
      • Release History
      • Bibliography
      • Index
    • Zap Toolkit
      • Theory and Examples
      • API
      • Release History
      • Index
Toolkits--cpp
  • Docs »
  • Informatics and Modeling Toolkits »
  • OEChem Toolkit 3.2.0.0 »
  • API »
  • Preliminary OEChem Classes

Preliminary OEChem ClassesΒΆ

  • OECreateSubSearchDatabaseOptions
    • Constructors
    • GetKeepTitle
    • GetNumProcessors
    • GetScreenType
    • GetSortByBitCounts
    • SetKeepTitle
    • SetNumProcessors
    • SetSortByBitCounts
  • OEFileStringParameter
    • Constructors
    • operator=
  • OEMolParameter
    • Constructors
    • operator=
    • GetSetting
    • GetValue
    • SetValue
  • OEMolReaderParameter
    • Constructors
    • operator=
  • OEMolWriterParameter
    • Constructors
    • operator=
  • OEOutFileStringParameter
    • Constructors
    • operator=
  • OEPredicateParameter
    • Constructors
    • operator=
    • GetDefault
    • GetSetting
    • GetValue
    • SetDefault
    • SetValue
  • OERefInputAppOptions
    • Constructors
    • operator=
    • GetInFile
    • GetOutFile
    • GetRefFile
    • SetInFile
    • SetOutFile
    • SetRefFile
  • OESimpleAppOptions
    • Constructors
    • operator=
    • GetInFile
    • GetOutFile
    • SetInFile
    • SetOutFile
  • OESubSearchDatabase
    • Constructors
    • GetDatabaseType
    • GetMatchIndices
    • GetMatchTitles
    • GetMolecule
    • GetScreenType
    • GetTitle
    • IsValid
    • NumMatches
    • NumMolecules
    • NumProcessors
    • Open
    • Search
  • OESubSearchQuery
    • Constructors
    • SetFilter
    • GetMaxMatches
    • SetMaxMatches
  • OESubSearchResult
    • Constructors
    • Cancel
    • GetMatchIndices
    • GetSearchStatus
    • IsValid
    • NumMatches
    • NumScreened
    • NumSearched
    • NumTargets
    • NumTotalMatches
  • OESubSearchScreen
    • Constructors
    • operator=
    • GetScreenType
    • IsValid
  • OESubSearchScreenTypeBase
    • GetName
    • GetScreenType
    • GetScreenTypeString
    • GetSize
    • GetVersion
    • GetVersionString
  • OEUnAtomPredParameter
    • Constructors
    • operator=
  • OEUnBondPredParameter
    • Constructors
    • operator=
  • OEMolRecord
    • Constructors
    • GetPrimaryMolField
    • GetMol
    • HasMol
    • SetMol
    • GetMolPointer
    • SetMolReference
    • GetConfRecord
    • SetConfRecord
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© Copyright 2021, OpenEye Scientific Software, Inc. Last updated on Dec 03, 2021.