• Toolkit Version 2026.1
    • 2026.1 Highlights
      • Release Highlights 2026.1
        • OEChem TK: Peptide Informatics Support
        • OMEGA: Torsion Driving with Thompson Sampling
        • Bioisostere TK: Multiquery Replacements
        • Supported Platforms
        • Related TK Versions
      • General Notices
    • Detailed Release Notes 2026.1
      • Bioisostere TK 5.0.0
        • New Features
        • Minor Bug Fixes
      • OEChem TK 5.0.0
        • New Features
        • Minor Bug Fixes
        • Python-Specific Changes
      • OEBio TK
        • New Features
        • Major Bug Fixes
        • Minor Bug Fixes
        • Python-Specific Changes
      • OEDepict TK 2.7.0
        • New Features
      • OEDocking TK 4.3.5
        • Minor Bug Fixes
      • EON TK 3.1.3
        • New Features
      • FastROCS TK 2.3.2
      • GraphemeTM TK 1.5.5
        • New Features
        • Minor Bug Fixes
      • GraphSim TK 2.7.1
        • Minor Bug Fixes
      • Lexichem TK 2.9.5
      • OEMedChem TK 1.2.6
        • New Features
      • MolProp TK 2.7.0
        • Minor Bug Fixes
      • OEFF TK 2.9.2
        • Minor Bug Fixes
      • Omega TK 7.0.0
        • New Features
        • Minor Bug Fixes
      • Quacpac TK 2.3.0
      • Saiph TK 1.0.1
        • Python-Specific Changes
      • Shape TK 3.10.0
        • New Features
        • Minor Bug Fixes
      • SiteHopper TK 2.1.4
      • Spicoli TK 1.6.4
      • Spruce TK 1.9.0
        • New Features
        • Minor Bug Fixes
      • Szmap TK 1.7.4
      • Szybki TK 2.9.2
      • Zap TK 2.5.3
        • Major Bug Fixes
    • Recent Release History
      • OEToolkits 2025.2
        • Release Highlights 2025.2
        • General Notices
      • OEToolkits 2025.1
        • OEToolkits 2025.1
      • OEToolkits 2024.2
        • OEToolkits 2024.2.1
        • OEToolkits 2024.2.0
      • OEToolkits 2024.1
        • OEToolkits 2024.1.3
        • OEToolkits 2024.1.0
    • Previous Release History
      • OEToolkits 2023.2
        • OEToolkits 2023.2.0
        • General Notices
      • OEToolkits 2023.1
        • OEToolkits 2023.1.1
        • OEToolkits 2023.1.0
        • General Notices
      • Release Highlights 2022.2
        • 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
      • Release Highlights 2022.1
        • Enhanced Stereo Information Support
        • Sheffield Solvation Model for Proteins
        • Spruce Filter and Design Unit Validation
        • Multistate Heuristic pKa Model
      • Release Highlights 2021.2
        • SiteHopper: New Toolkit for Protein Binding Site Comparison
        • SZYBKI: OpenFF-Sage force field support
        • OEChem: MMCIF and CIF writers
      • Release Highlights 2021.1
        • OEDocking TK: Receptors in Design Unit
        • OESiteHopper: Application Suite for Rapid Protein Binding Site Comparison
        • VIDA 5: Major Update and OEDesignUnit Support
        • Supported Platforms
        • Related TK Versions
        • General Notices
      • Release Highlights 2020.2
        • OEToolkits 2020.2.2
        • Omega TK: New fragment library
        • OEDocking TK: Improved receptors
        • Szybki TK: A new protein force field
        • Supported Platforms
        • Related TK Versions
        • General Notices
      • Release Highlights 2020.1
        • OEToolkits 2020.1.1
        • OEToolkits 2020.1
        • OEToolkits 2020.0
        • General Notices
      • OEToolkits 2019.Oct
        • Spruce TK: A new toolkit for biomolecular structure preparation
        • OEChem TK: Fast Substructure Search
        • OEFF TK: SMIRNOFF
        • General Notices
      • OEToolkits 2019.Apr
        • FastROCS TK: Color calculation on GPU
        • OEChem TK: OEZ compressed file format
        • OEGrapheme TK: Ramachandran plot
        • General Notices
      • OEToolkits 2018.Oct
        • Omega TK: Macrocycle
        • FastROCS TK: C++ and Java Support
        • Quacpac TK: Tautomers
        • General Notices
      • OEToolkits 2018.Feb
        • GraphSim TK: GPU-Accelerated Fast Fingerprint Similarity Searches
        • Grapheme TK : Unpaired Interaction Map
        • Conda Packages for Python
        • General Notices
      • OEToolkits 2017.Oct
        • Shape TK: Version 2.0.0
        • Omega TK: New Torsion Library
        • OEDepict TK and Grapheme TK: Interactive SVG Images
        • General Notices
      • OEToolkits 2017.Jun
        • Shape TK: Hermite
        • OEDepict TK and Grapheme TK: Interactive SVG images
        • GraphSim TK: Fast Fingerprint Similarity Search
        • General Notices
      • OEToolkits 2017.Feb
        • Alternative Starting Points for Shape Overlap Optimization in FastROCS TK
        • Charging Engine
        • New Maximum Common Substructure (MCS) Similarity Capability
        • Protein Preparation Update
        • General Notices
      • OEToolkits 2016.Oct
        • Protein Preparation
        • Protein-Ligand Interaction
        • FastROCS TK CUDA Implementation
        • General Notices
      • OEToolkits 2016.Jun
        • Single Build Distributions
        • Protein-Ligand Visualization
        • Tversky Similarity Scoring in FastROCS TK
        • General Notices
      • OEToolkits 2016.Feb
        • OpenEye Toolkit Security
        • FastROCS TK: Database Loading Performance Improvement
        • OEMedChem TK
        • General Notices
      • OEToolkits 2015.Oct
        • FastROCS TK
        • OEChem: Molecule Reading Performance Improvement
        • OEBio: Fragment Network
        • General Notices
      • OEToolkits 2015.Jun
        • PDB Splitting
        • PAINS Filter
        • Matched Molecular Pair Improvements
        • Custom Ring Template Dictionaries
        • Anaconda Support
        • One-Command Python Installation
        • General Notices
      • OEToolkits 2015.Feb
        • Protein-ligand Rendering
        • Documentation Refresh
        • Matched Pairs Transformations
        • Optimized Depiction Orientation
        • General Notices
      • OEToolkits 2014.Oct
        • Pictorial application for automatically writing OEDepict code
        • Major improvements to Quacpac’s protomer assignment algorithms
        • Major improvements to depiction of complex ring systems
        • Multi-precision conformer handling
        • New force field in Szybki
        • Matched Pairs analysis beta API added to OEMedChem TK
        • Major bug fixes
        • General notices
      • 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
    • License for OpenEye Toolkits
    • Installation
      • Prerequisites
        • Linux
        • macOS
        • Windows
      • GPU Prerequisites
      • GPU-Related Requirements
        • Supported Platforms
        • Supported GPUs
        • NVIDIA Drivers
        • Performance Tuning
      • Installing Python on macOS and Linux
      • Linux & macOS
        • Installing OpenEye Python Toolkits as a Conda Package
        • Alternative Installation Strategies
        • Integration Testing
      • Windows
        • Installing Python on Windows
        • Installing OpenEye Python Toolkits As A Conda package
        • Alternative Installation Strategies
        • Integration Testing
      • Uninstallation
        • Uninstalling OpenEye Python Toolkits - Anaconda
        • Uninstalling OpenEye Python Toolkits - PIP
    • How to Develop with the OpenEye Python Toolkit in PyCharm
      • Create a New Project
      • Adding the OpenEye Python Toolkit to Your Project as a Package
      • Adding a module to your project
    • How to Import the Toolkits
    • Legal Notices
      • Copyright and Trademarks
      • Sample Code
      • Citation
        • Orion®
        • Orion Floes
        • Toolkits and Applications
        • Publications for Bibliographies
        • OpenEye MMDS Web Service
      • Technology Licensing
        • GCC
  • Informatics and Modeling Toolkits
    • OEChem TK
      • Introduction
        • How to read this manual
        • OEChem and Informatics
      • Theory
        • OEChem Theory
        • OESystem Theory
        • OEBio Theory
        • OEGrid Theory
      • Examples
        • OEChem Examples
        • OEBio Examples
        • OEMath Examples
        • Python Cookbook Examples
      • API
        • OEChem API
        • Preliminary OEChem API
        • OESystem API
        • Preliminary OESystem API
        • OEPlatform API
        • OEMath API
        • OEBio API
        • Preliminary OEBio API
      • Appendix: Additional Examples in Python
      • Release History
        • OEChem TK 5.0.0
        • OEBio TK
        • OEChem TK 4.3.0
        • OEBio TK 4.3.0
        • OEGrid 4.3.0
        • OEChem TK 4.2.0
        • OEBio TK 4.2.0
        • OEChem TK 4.1.1.1
        • OEChem TK 4.1.1.0
        • OEPlatform TK 4.1.1
        • OEBio TK 4.1.1
        • 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
        • OEChem TK 4.0.0
        • OEBio TK 4.0.0
        • OESystem TK 4.0.0
        • OEPlatform TK 4.0.0
        • OEGrid TK 4.0.0
        • OEChem TK 3.4.0
        • OESystem TK 3.3.1
        • OEPlatform TK 3.3.1
        • OEChem TK 3.3.1
        • OEBio TK 3.3.1
        • OESystem TK 3.3.1
        • OEPlatform TK 3.3.1
        • 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
        • 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
        • OEChem TK 3.1.1
        • OEBio TK 3.1.1
        • OESystem TK 3.1.1
        • OEPlatform TK 3.1.1
        • OEGrid TK 3.1.1
        • OEMath TK 3.1.1
        • Version 3.1.0.2
        • Version 3.1.0
        • Version 3.0.0.6
        • Version 3.0.0.5
        • Version 3.0.0
        • Version 2.3.0
        • Version 2.2.0
        • Version 2.1.5
        • Version 2.1.4
        • Version 2.1.3
        • Version 2.1.2
        • Version 2.1.1
        • Version 2.1.0
        • Version 2.0.7
        • Version 2.0.6
        • Version 2.0.5
        • Version 2.0.4
        • Version 2.0.3
        • Version 2.0.2
        • Version 2.0.1
        • Version 2.0.0
        • Version 1.9.3
        • Version 1.9.2
        • Version 1.9.1
        • Version 1.9.0
        • Version 1.8.0
        • Version 1.7.7
        • Version 1.7.6
        • Version 1.7.5
        • Version 1.7.4
        • Version 1.7.3
        • Version 1.7.2
        • Version 1.7.1
        • Version 1.7.0
        • Version 1.6.1
        • Version 1.6.0
        • Version 1.5.1
        • Version 1.5.0
        • Version 1.4.2
        • Version 1.4.1
        • Version 1.4.0
        • Version 1.3.4
        • Version 1.3.3
        • Version 1.3.2
        • Version 1.3.1
        • Version 1.3.0
    • Bioisostere TK
      • Theory
        • Theory
      • Bioisostere Examples
        • Building Brood Database (CHOMP)
        • Creating Brood Query
        • Generating Brood Hits
        • Generating Brood Matches
        • Overlay between Fragments
        • Replacing a Fragment in a Molecule
        • Building and Using an External Compound Database
        • Creating Brood Query by Linking Two Molecules (Bridging)
        • Clustering Brood Hits
        • Building Combined Hits from Different Queries of the Same Molecule with OEBroodComboBuilder
        • Curating Scored Fragment Hits with OEScoreHitlist
        • Comparing Connection and Molecule Building Outcomes
      • Preliminary API
        • Preliminary OEBioisostere Classes
        • Preliminary OEBioisostere Constants
        • Preliminary OEBioisostere Functions
      • Release History
        • Bioisostere TK 5.0.0
        • OEBioisostere TK 4.2.1
        • Bioisostere TK 4.2.0
        • Bioisostere TK 4.1.0
        • Bioisostere TK 4.0.0
    • OEDepict TK
      • Introduction
      • Theory
        • Basic Drawing Primitives
        • Molecule Depiction
        • Highlighting
        • Molecule Layouts
        • Multi Page Images
        • MDL Query Depiction
        • MDL Reaction Depiction
        • Molecule Alignment
        • Generating Interactive SVG Images
      • Examples
        • OEDepict Examples
        • Python Cookbook Examples
      • API
        • OEDepict Classes
        • OEDepict Constants
        • OEDepict Functions
      • Appendices
        • Appendix: Element coloring (CPK)
      • Appendix: Selected Examples in Python
      • Release History
        • OEDepict TK 2.7.0
        • OEDepict TK 2.6.0
        • OEDepict TK 2.5.6
        • OEDepict TK 2.5.5
        • OEDepict TK 2.5.4
        • OEDepict TK 2.5.3
        • OEDepict TK 2.5.2
        • OEDepict TK 2.5.1
        • OEDepict TK 2.5.0
        • OEDepict TK 2.4.7
        • OEDepict TK 2.4.6
        • OEDepict TK 2.4.5
        • OEDepict TK 2.4.4
        • OEDepict TK 2.4.3
        • OEDepict TK 2.4.2
        • OEDepict TK 2.4.1
        • OEDepict TK 2.4.0
        • OEDepict TK 2.3.6
        • OEDepict TK 2.3.5
        • OEDepict TK 2.3.4
        • OEDepict TK 2.3.3
        • OEDepict TK 2.3.2
        • OEDepict TK 2.3.1
        • OEDepict TK 2.3.0
        • OEDepict TK 2.2.6
        • OEDepict TK 2.2.5
        • OEDepict TK 2.2.4
        • OEDepict TK 2.2.3
        • OEDepict TK 2.2.2
        • OEDepict TK 2.2.1
        • OEDepict TK 2.2.0
        • OEDepict TK 2.1.0
        • OEDepict TK 2.0.4
        • OEDepict TK 2.0.3
        • OEDepict TK 2.0.2
        • OEDepict TK 2.0.1
        • OEDepict TK 2.0.0
    • OEDocking TK
      • Introduction
        • Welcome to the Docking Toolkit documentation
      • Theory
        • Receptors
        • Scoring
        • Docking
        • ShapeFit
        • POSIT Theory
        • Posit How to
      • OEDocking Examples
        • Docking and Scoring Examples
        • OEShapeFit Examples
        • POSIT Examples
        • Receptor Examples
      • OEModels Examples
        • Building ROCS Query Model
      • Appendix: Additional Examples in Python
      • API
        • OEDocking API
        • Preliminary OEDocking API
        • Deprecated OEDocking API
        • OEModels API
      • Release History
        • OEDocking TK 4.3.5
        • OEDocking TK 4.3.4
        • OEDocking TK 4.3.3
        • OEDocking TK 4.3.2
        • OEDocking TK 4.3.1.3
        • OEDocking TK 4.3.1.0
        • OEDocking TK 4.3.0
        • OEDocking TK 4.2.1
        • OEDocking TK 4.2.0
        • OEDocking TK 4.1.2
        • OEDocking TK 4.1.1
        • OEDocking TK 4.1.0
        • OEDocking TK 4.0.0.2
        • OEDocking TK 4.0.0
        • OEDocking TK 3.5.0.5
        • OEDocking TK 3.5.0
        • OEDocking TK 1.4.1
        • OEDocking TK 1.4.0
        • OEDocking TK 1.3.7
        • OEDocking TK 1.3.6
        • OEDocking TK 1.3.5
        • OEDocking TK 1.3.4
        • OEDocking TK 1.3.3
        • OEDocking TK 1.3.2
        • OEDocking TK 1.3.1
        • OEDocking TK 1.3.0
        • OEDocking TK 1.2.7
        • OEDocking TK 1.2.6
        • OEDocking TK 1.2.5
        • OEDocking TK 1.2.4
        • OEDocking TK 1.2.3
        • OEDocking TK 1.2.2
        • OEDocking TK 1.2.1
        • OEDocking TK 1.2.0
        • OEDocking TK 1.1.4
        • OEDocking TK 1.1.3
        • OEDocking TK 1.1.2
        • OEDocking TK 1.1.1
        • OEDocking TK 1.1.0
        • OEDocking TK 1.0.0
    • Eon TK
      • Introduction
        • Welcome to the Eon Toolkit Documentation
      • Theory
        • Theory
      • Eon Examples
        • Computing Eon Overlap
        • Simple Eon Overlay
        • Eon PB Overlay
      • Preliminary API
        • Preliminary OEEon Classes
        • Preliminary OEEon Functions
        • Preliminary OEEon Constants
      • Release History
        • EON TK 3.1.3
        • Eon TK 3.1.2
        • EON TK 3.1.1
        • Eon TK 3.1.0
    • FastROCS™ TK
      • Introduction
      • FastROCS vs ROCS
      • Installation
        • Prerequisites
        • Hardware Performance Comparison
      • FastROCS Architecture
        • Memory Usage
        • Multi-GPU Scaling
        • Multi-Node Scaling
      • Examples
        • FastROCS Example Suite
      • Appendix: Additional Examples in Python
      • Tutorials
        • Tutorial 0: Basic usage of FastROCS TK
        • Tutorial 1: Alternative Starts
        • Tutorial 2: How to prepare a database for faster load speeds
      • API
        • OEFastROCS Classes
        • OEFastROCS Constants
        • OEFastROCS Functions
        • Using a Custom Color ForceField in FastROCS
        • OEFastROCS ShapeDatabaseServer XMLRPC API
      • Release History
        • FastROCS TK 2.3.2
        • FastROCS TK 2.3.1
        • FastROCS TK 2.3.0
        • FastROCS TK 2.2.7
        • FastROCS TK 2.2.6
        • FastROCS TK 2.2.5
        • FastROCS TK 2.2.4
        • FastROCS TK 2.2.3
        • FastROCS TK 2.2.2
        • FastROCS TK 2.2.1
        • FastROCS TK 2.2.0
        • FastROCS TK 2.1.0
        • FastROCS TK 2.0.0
        • FastROCS TK 1.10.1
        • FastROCS TK 1.10.0
        • FastROCS TK 1.9.0
        • FastROCS TK 1.8.4
        • FastROCS TK 1.8.3
        • FastROCS TK 1.8.2
        • FastROCS TK 1.8.1
        • FastROCS TK 1.8.0
        • FastROCS TK 1.7.0
        • FastROCS TK 1.6.0
        • FastROCS TK 1.5.1
        • FastROCS TK 1.5.0
        • FastROCS TK 1.4.0
        • FastROCS TK 1.3.1
        • FastROCS TK 1.3.0
        • FastROCS TK 1.2.1
        • FastROCS TK 1.1.1
        • FastROCS TK 1.1.0
        • FastROCS TK 1.0.1
        • FastROCS TK 1.0.0
        • FastROCS TK 0.4.0
        • FastROCS TK 0.3.1
        • FastROCS TK 0.3.0
        • FastROCS TK 0.2.3
        • FastROCS TK 0.2.2
        • FastROCS TK 0.2.1
        • FastROCS TK 0.2.0
        • FastROCS TK 0.1.1
        • FastROCS TK 0.1.0
    • OEFF TK
      • Theory
        • Components
        • Force Field
        • Sheffield Model
      • OEFF Examples
        • Simple Functions and Optimization
        • Molecule Functions
        • Small Molecule Force fields
        • Protein-Ligand Complexes
        • Using adaptors
        • Custom Force Fields
      • OEFF API
        • OEOpt Classes
        • OEMolPotential Classes
        • OEMolPotential Constants
        • OEConstr Classes
        • OEMolMMFF Classes
        • OEMolMMFF Functions
        • OEMolSmirnoff Classes
        • OEMolSmirnoff Constants
        • OESheff Classes
        • OESheff Constants
        • OEFF Classes
        • OEFF Functions
        • OEFF Constants
      • Release History
        • OEFF TK 2.9.2
        • OEFF TK 2.9.1
        • OEFF TK 2.9.0
        • OEFF TK 2.8.0
        • OEFF TK 2.7.1.3
        • OEFF TK 2.7.1
        • OEFF TK 2.7.0
        • OEFF TK 2.5.2.1
        • OEFF TK 2.5.2.0
        • OEFF TK 2.5.1
        • OEFF TK 2.5.0
        • OEFF TK 2.4.0
        • OEFF TK 2.3.1
        • OEFF TK 2.3.0
        • OEFF TK 2.2.0
        • OEFF TK 2.1.0
        • OEFF TK 2.0.4
        • OEFF TK 2.0.3
        • OEFF TK 2.0.2
        • OEFF TK 2.0.1
        • OEFF TK 2.0.0
    • Grapheme™ TK
      • Introduction
      • Theory
        • Annotating Atoms and Bonds
        • Drawing a Molecule Surface
        • Drawing a Ligand-Protein Complex Surface
        • Depicting Property Maps
      • Examples
        • Grapheme Examples
        • Python Cookbook Examples
      • API
        • OEGrapheme Classes
        • OEGrapheme Basic Arc Drawing Classes
        • OEGrapheme Constants
        • OEGrapheme Functions
        • OEGrapheme Basic Circle and Arc Drawing Functions
      • Preliminary API
        • Preliminary OEGrapheme Classes
        • Preliminary OEGrapheme Functions
      • Appendix: Additional Examples in Python
      • Release History
        • GraphemeTM TK 1.5.5
        • GraphemeTM TK 1.5.4
        • GraphemeTM TK 1.5.3
        • GraphemeTM TK 1.5.2
        • GraphemeTM TK 1.5.1.3
        • GraphemeTM TK 1.5.1.0
        • GraphemeTM TK 1.5.0
        • GraphemeTM TK 1.4.7
        • GraphemeTM TK 1.4.6
        • GraphemeTM TK 1.4.5
        • GraphemeTM TK 1.4.4
        • GraphemeTM TK 1.4.3
        • GraphemeTM TK 1.4.2
        • Grapheme TM TK 1.4.1
        • GraphemeTM TK 1.4.0
        • GraphemeTM TK 1.3.7
        • GraphemeTM TK 1.3.6
        • GraphemeTM TK 1.3.5
        • GraphemeTM TK 1.3.4
        • GraphemeTM TK 1.3.3
        • GraphemeTM TK 1.3.2
        • Grapheme TK 1.3.1
        • Grapheme TK 1.3.0
        • Grapheme TK 1.2.3
        • Grapheme TK 1.2.2
        • Grapheme TK 1.2.1
        • Grapheme TK 1.2.0
        • Grapheme TK 1.1.3
        • Grapheme TK 1.1.2
        • Grapheme TK 1.1.1
        • Grapheme TK 1.1.0
        • Grapheme TK 1.0.6
        • Grapheme TK 1.0.5
        • Grapheme TK 1.0.4
        • Grapheme TK 1.0.3
        • Grapheme TK 1.0.2
        • Grapheme TK 1.0.1
        • Grapheme TK 1.0.0
    • GraphSim TK
      • Introduction
        • Visualizing Molecule Similarity
      • Theory
        • Fingerprint Generation
        • Fingerprint Types
        • Storage and Retrieval
        • Similarity Measures
        • Fingerprint Database
        • User-defined Fingerprint
        • Fingerprint Coverage
        • Fingerprint Overlap
        • Fingerprint Patterns
      • GPU Fast Fingerprints
        • Prerequisites
        • Usage
      • Examples
        • GraphSim TK Examples
        • Python Cookbook Examples
      • API
        • OEGraphSim Classes
        • OEGraphSim Constants
        • OEGraphSim Functions
      • Appendix: Selected Examples in Python
      • Release History
        • GraphSim TK 2.7.1
        • GraphSim TK 2.7.0
        • GraphSim TK 2.6.2
        • GraphSim TK 2.6.1
        • GraphSim TK 2.6.0
        • GraphSim TK 2.5.7
        • GraphSim TK 2.5.6
        • GraphSim TK 2.5.5
        • GraphSim TK 2.5.4
        • GraphSim TK 2.5.3
        • GraphSim TK 2.5.2
        • GraphSim TK 2.5.1
        • GraphSim TK 2.5.0
        • GraphSim TK 2.4.3
        • GraphSim TK 2.4.2
        • GraphSim TK 2.4.1
        • GraphSim TK 2.4.0
        • GraphSim TK 2.3.1
        • GraphSim TK 2.3.0
        • GraphSim TK 2.2.6
        • GraphSim TK 2.2.5
        • GraphSim TK 2.2.4
        • GraphSim TK 2.2.3
        • GraphSim TK 2.2.2
        • GraphSim TK 2.2.1
        • GraphSim TK 2.2.0
        • GraphSim TK 2.1.1
        • GraphSim TK 2.1.0
        • GraphSim TK 2.0.7
        • GraphSim TK 2.0.6
        • GraphSim TK 2.0.5
        • GraphSim TK 2.0.4
        • GraphSim TK 2.0.3
        • GraphSim TK 2.0.2
        • GraphSim TK 2.0.1
        • GraphSim TK 2.0.0
        • GraphSim TK 1.0.1
        • GraphSim TK 1.0.0
    • Lexichem TK
      • Theory
        • Input Name Representation
        • Output Name Representation
        • Output Name Styles
        • Examples of Name Style Differences
      • Examples
        • Lexichem TK Examples
      • API
        • OEIUPAC Constants
        • OEIUPAC Functions
      • Release History
        • Lexichem TK 2.9.5
        • Lexichem TK 2.9.4
        • Lexichem TK 2.9.3
        • Lexichem TK 2.9.2
        • Lexichem TK 2.9.1
        • Lexichem TK 2.9.0
        • Lexichem TK 2.8.1
        • Lexichem TK 2.8.0
        • Lexichem TK 2.7.5
        • Lexichem TK 2.7.4
        • Lexichem TK 2.7.3
        • Lexichem TK 2.7.2
        • Lexichem TK 2.7.1
        • Lexichem TK 2.7.0
        • Lexichem TK 2.6.7
        • Lexichem TK 2.6.6
        • Lexichem TK 2.6.5
        • Lexichem TK 2.6.4
        • Lexichem TK 2.6.3
        • Lexichem TK 2.6.2
        • Lexichem TK 2.6.1
        • Lexichem TK 2.6.0
        • Lexichem TK 2.5.2
        • Lexichem TK 2.5.1
        • Lexichem TK 2.5.0
        • Lexichem TK 2.4.2
        • Lexichem TK 2.4.1
        • Lexichem TK 2.4.0
        • Lexichem TK 2.3.2
        • Lexichem TK 2.3.0
        • Lexichem TK 2.2.3
        • Lexichem TK 2.2.2
        • Lexichem TK 2.2.0
        • Lexichem TK 2.1.2
        • Lexichem TK 2.1.1
        • Lexichem TK 2.1.0
        • Lexichem TK 2.0.2
        • Lexichem TK 2.0.0
        • Lexichem TK 1.9
        • Lexichem TK 1.8
        • Lexichem TK 1.7
        • Lexichem TK 1.6
        • Lexichem TK 1.5
        • Lexichem TK 1.4
        • Lexichem TK 1.3
        • Lexichem TK 1.2
        • Lexichem TK 1.1
        • Lexichem TK 1.0
    • OEMedChem TK
      • Introduction
      • Theory
        • Molecule Fragmentation
        • Matched Molecule Pair Analysis
      • Examples
        • OEMedChem TK Examples
      • API
        • OEMedChem API
      • Appendix: Additional Examples in Python
      • Release History
        • OEMedChem TK 1.2.6
        • OEMedChem TK 1.2.5
        • OEMedChem TK 1.2.4
        • OEMedChem TK 1.2.3
        • OEMedChem TK 1.2.2
        • OEMedChem TK 1.2.1
        • OEMedChem TK 1.2.0
        • OEMedChem TK 1.1.7
        • OEMedChem TK 1.1.6
        • OEMedChem TK 1.1.5
        • OEMedChem TK 1.1.4
        • OEMedChem TK 1.1.3
        • OEMedChem TK 1.1.2
        • OEMedChem TK 1.1.1
        • OEMedChem TK 1.1.0
        • OEMedChem TK 1.0.7
        • OEMedChem TK 1.0.6
        • OEMedChem TK 1.0.5
        • OEMedChem TK 1.0.4
        • OEMedChem TK 1.0.3
        • OEMedChem TK 1.0.2
        • OEMedChem TK 1.0.1
        • OEMedChem TK 1.0.0
        • OEMedChem TK 0.9.6
        • OEMedChem TK 0.9.5
        • OEMedChem TK 0.9.4
        • OEMedChem TK 0.9.3
        • OEMedChem TK 0.9.2
        • OEMedChem TK 0.9.1
        • OEMedChem TK 0.9.0
    • MolProp TK
      • Theory
        • Filtering Theory
        • Filter Preprocessing
        • Molecular Properties and Predictors
        • Filter Files
      • Examples
        • MolProp TK Examples
        • Python Cookbook Examples
      • Appendix: Additional Examples in Python
      • API
        • OEMolProp Classes
        • OEMolProp Constants
        • OEMolProp Functions
      • Release History
        • MolProp TK 2.7.0
        • MolProp TK 2.6.7
        • MolProp TK 2.6.6
        • MolProp TK 2.6.5
        • MolProp TK 2.6.4
        • MolProp TK 2.6.3
        • MolProp TK 2.6.2
        • MolProp TK 2.6.1
        • MolProp TK 2.6.0
        • MolProp TK 2.5.7
        • MolProp TK 2.5.6
        • MolProp TK 2.5.5
        • MolProp TK 2.5.4
        • MolProp TK 2.5.3
        • MolProp TK 2.5.2
        • MolProp TK 2.5.1
        • MolProp TK 2.5.0
        • MolProp TK 2.4.7
        • MolProp TK 2.4.6
        • MolProp TK 2.4.5
        • MolProp TK 2.4.4
        • MolProp TK 2.4.3
        • MolProp TK 2.4.2
        • MolProp TK 2.4.1
        • MolProp TK 2.4.0
        • MolProp TK 2.3.0
        • MolProp TK 2.2.2
        • MolProp TK 2.2.1
        • MolProp TK 2.2.0
        • MolProp TK 2.1.7
        • MolProp TK 2.1.6
        • MolProp TK 2.1.5
        • MolProp TK 2.1.4
        • MolProp TK 2.1.3
        • MolProp TK 2.1.2
        • MolProp TK 2.1.1
        • MolProp TK 2.1.0
    • Omega TK
      • Theory
        • Torsion Driving (TD) in OMEGA
        • Thompson Sampling in OMEGA
        • Macrocycle Conformations
      • GPU-Omega
        • GPU-Related Requirements
        • Usage
      • OMEGA Examples
        • Classic OEOmega Examples
        • Flipper Examples
        • Generating Torsion Driven Conformation Examples
        • Fragment Library Generation Examples
        • Macrocycle Examples
      • Appendix: Additional Examples in Python
      • API
        • OEConfGen Classes
        • OEConfGen Constants
        • OEConfGen Functions
      • Release History
        • Omega TK 7.0.0
        • Omega TK 6.1.1
        • Omega TK 6.1.0
        • Omega TK 6.0.0
        • Omega TK 5.1.0
        • Omega TK 5.0.0
        • Omega TK 4.2.2
        • Omega TK 4.2.1
        • Omega TK 4.2.0
        • Omega TK 4.1.2
        • Omega TK 4.1.1
        • Omega TK 4.1.0
        • Omega TK 4.0.0.6
        • Omega TK 4.0.0
        • Omega TK 2.9.1
        • Omega TK 2.9.0
        • Omega TK 2.8.0
        • Omega TK 2.7.0
        • Omega TK 2.6.7
        • Omega TK 2.6.6
        • Omega TK 2.6.5
        • Omega TK 2.6.4
        • Omega TK 2.6.3
        • Omega TK 2.6.2
        • Omega TK 2.6.1
        • Omega TK 2.6.0
        • Omega TK 2.5.7
        • Omega TK 2.5.6
        • Omega TK 2.5.5
        • Omega TK 2.5.4
        • Omega TK 2.5.3
        • Omega TK 2.5.2
        • Omega TK 2.5.1
        • Omega TK 2.5.0
        • Omega TK 2.4.6
        • Omega TK 2.4.5
        • Omega TK 2.4.4
        • Omega TK 2.4.1
        • Omega TK 2.4.0
        • Omega TK 2.3.3
        • Omega TK 2.3.2
        • Omega TK 2.3.1
        • Omega TK 2.3.0
        • Omega TK 2.2.2
        • Omega TK 2.2.1
    • Quacpac TK
      • Theory
        • Introduction to Quacpac TK
        • tautomers
        • pkatyper - Ligand pKa
        • molcharge - Partial Charges
        • Wiberg bond orders
      • Examples
        • Quacpac TK Examples
      • Appendix: Additional Examples in Python
      • API
        • OEProton Classes
        • OEProton Constants
        • OEProton Functions
        • OEMolAM1 Classes
        • OEMolAM1 Constants
        • OEMolAM1 Constants
        • OEAM1BCC Functions
      • Preliminary API
        • Preliminary OEProton Class
        • Preliminary OEProton Constants
        • Preliminary OEProton Functions
      • Release History
        • Quacpac TK 2.3.0
        • Quacpac TK 2.2.7
        • Quacpac TK 2.2.6
        • Quacpac TK 2.2.5
        • Quacpac TK 2.2.4
        • Quacpac TK 2.2.3
        • Quacpac TK 2.2.2
        • Quacpac TK 2.2.1
        • Quacpac TK 2.2.0
        • Quacpac TK 2.1.4
        • Quacpac TK 2.1.3
        • Quacpac TK 2.1.2
        • Quacpac TK 2.1.1.2
        • Quacpac TK 2.1.1
        • Quacpac TK 2.1.0
        • Quacpac TK 2.0.2
        • Quacpac TK 2.0.1
        • Quacpac TK 2.0.0
        • Quacpac TK 1.9.3
        • Quacpac TK 1.9.2
        • Quacpac TK 1.9.1
        • Quacpac TK 1.9.0
        • Quacpac TK 1.8.6
        • Quacpac TK 1.8.5
        • Quacpac TK 1.8.4
        • Quacpac TK 1.8.3
        • Quacpac TK 1.8.2
        • Quacpac TK 1.8.1
        • Quacpac TK 1.8.0
        • Quacpac TK 1.7.2
        • Quacpac TK 1.7.1
        • Quacpac TK 1.7.0
        • Quacpac TK 1.6.4
        • Quacpac TK 1.6.2
        • Quacpac TK 1.6.1
        • Quacpac TK 1.6.0
        • Quacpac TK 1.5.2
        • Quacpac TK 1.5.1
        • Quacpac TK 1.5.0
        • Quacpac TK 1.4.1
        • Quacpac TK 1.4.0
        • Quacpac TK 1.3.1
        • Quacpac TK 1.3.0
        • Quacpac TK 1.1.0
    • Saiph TK
      • Examples
        • Traversing File with an OEMolFileConverter
        • Set Schema Record to Shape OERecord Extraction
        • OERecord to OEMol
        • OEMol to OERecord
        • OERecord to OEDesignUnit
        • File Records to Pandas DataFrame
      • Preliminary OESaiph API
        • Preliminary OESaiph Classes
        • Preliminary OESaiph Functions
      • Release History
        • Saiph TK 1.0.1
        • Saiph TK 1.0.0
    • Shape TK
      • Theory
        • Theory
      • Examples
        • Calculating Overlap
        • ROCS
        • Overlay Optimization
        • Working with Shape Query
        • Shape from Hermite expansion
        • Flexible Overlay with Shape, Color, and Forcefield
        • Advanced Examples
      • API
        • OEShape Classes
        • OEShape Constants
        • OEShape Functions
      • Preliminary API
        • Preliminary OEShape Classes
        • Preliminary OEShape Constants
      • Deprecated API
        • Deprecated OEShape Classes
        • Deprecated OEShape Constants
      • Release History
        • Shape TK 3.10.0
        • Shape TK 3.9.0
        • Shape TK 3.8.0
        • Shape TK 3.7.0
        • Shape TK 3.6.2
        • Shape TK 3.6.1
        • Shape TK 3.6.0
        • Shape TK 3.5.1
        • Shape TK 3.5.0
        • Shape TK 3.4.3
        • Shape TK 3.4.2
        • Shape TK 3.4.1
        • Shape TK 3.4.0
        • Shape TK 2.0.4
        • Shape TK 2.0.3
        • Shape TK 2.0.2
        • Shape TK 2.0.1
        • Shape TK 2.0.0
        • Shape TK 1.11.0
        • Shape TK 1.10.4
        • Shape TK 1.10.3
        • Shape TK 1.10.2
        • Shape TK 1.10.1
        • Shape TK 1.10.0
        • Shape TK 1.9.7
        • Shape TK 1.9.6
        • Shape TK 1.9.5
        • Shape TK 1.9.4
        • Shape TK 1.9.3
        • Shape TK 1.9.2
        • Shape TK 1.9.1
        • Shape TK 1.9.0
        • Shape TK 1.8.3
        • Shape TK 1.8.2
        • Shape TK 1.8.1
        • Shape TK 1.8.0
        • Shape TK 1.7.2
        • Shape TK 1.7.1
        • Shape TK 1.7.0
        • Shape TK 1.6.2
        • Shape TK 1.6.1
        • Shape TK 1.6
        • Shape TK 1.5
    • SiteHopper TK
      • Introduction
      • GPU-Related Requirements
        • Supported Platforms
        • Supported GPUs
        • NVIDIA Drivers
        • Performance Tuning
      • Examples
        • SiteHopper Search
        • SiteHopper Database
      • Preliminary OESiteHopper API
        • OESiteHopper Classes
        • OESiteHopper Constants
        • OESiteHopper Functions
      • Release History
        • SiteHopper TK 2.1.4
        • Sitehopper TK 2.1.3
        • SiteHopper TK 2.1.2
        • SiteHopper TK 2.1.1
        • SiteHopper TK 2.1.0
        • Sitehopper TK 2.0.4
        • Sitehopper TK 2.0.3
        • Sitehopper TK 2.0.2
        • Sitehopper TK 2.0.1
        • SiteHopper TK 2.0.0
    • Spicoli TK
      • Theory
        • Surfaces
        • Surface Generation
        • Atom Association and Surface Splitting
        • Surface Manipulation
        • Surface Storage
      • Appendix: Additional Examples in Python
      • API
        • OESpicoli Classes
        • OESpicoli Constants
        • OESpicoli Functions
      • Release History
        • Spicoli TK 1.6.4
        • Spicoli TK 1.6.3
        • Spicoli TK 1.6.2
        • Spicoli TK 1.6.1
        • Spicoli TK 1.6.0
        • Spicoli TK 1.5.7
        • Spicoli TK 1.5.6
        • Spicoli TK 1.5.5
        • Spicoli TK 1.5.4
        • Spicoli TK 1.5.3
        • Spicoli TK 1.5.2
        • Spicoli TK 1.5.1
        • Spicoli TK 1.5.0
        • Spicoli TK 1.4.7
        • Spicoli TK 1.4.6
        • Spicoli TK 1.4.5
        • Spicoli TK 1.4.4
        • Spicoli TK 1.4.3
        • Spicoli TK 1.4.2
        • Spicoli TK 1.4.1
        • Spicoli TK 1.4.0
        • Spicoli TK 1.3.7
        • Spicoli TK 1.3.6
        • Spicoli TK 1.3.5
        • Spicoli TK 1.3.4
        • Spicoli TK 1.3.3
        • Spicoli TK 1.3.2
        • Spicoli TK 1.3.1
        • Spicoli TK 1.3.0
        • Spicoli TK 1.2.2
        • Spicoli TK 1.2.1
        • Spicoli TK 1.2.0
        • Spicoli TK 1.1.3
        • Spicoli TK 1.1.2
        • Spicoli TK 1.1.1
        • Spicoli TK 1.1.0
        • Spicoli TK 1.0.2
        • Spicoli TK 1.0.1
    • Spruce TK
      • Introduction
      • Theory
        • Brief Definitions
        • Asymmetric Unit
        • Biological Unit
        • Biological Design Unit (BioDU)
        • Design Unit
        • Spruce TK Preparation Workflow
        • Proton Placement and Optimization
        • Protein Side Chain Modeling
        • Protein Loop Modeling
        • Protein Superposition
        • How to Correctly Read a Macromolecular File Format (mmCIF/PDB)
      • Iridium
        • Categorization
      • Advanced Macromolecular Preparation Workflow
        • Inputs
        • Filtering and Standardization
        • Generating the Biological Unit
        • Generating Packing Residues
        • Enumerating Alternate Locations
        • Componentizing the System
        • Building Missing Pieces
        • Optimizing the Hydrogen Bond Network
        • Assignment on Radii and Partial Charges
        • Prepared Biological Units (BioDUs)
        • Enumerating Sites / Pockets
        • Assigning an Iridium Category
        • Generating a Docking Receptor
        • Superposition to a Common Frame of Reference
        • Design Unit Validation
      • Examples
        • Spruce TK Examples
      • Appendix: Additional Examples in Python
      • OESpruce API
        • OESpruce Classes
        • OESpruce Constants
        • OESpruce Functions
      • Release History
        • Spruce TK 1.9.0
        • Spruce TK 1.8.0
        • Spruce TK 1.7.0
        • Spruce TK 1.6.1.1
        • Spruce TK 1.6.1
        • Spruce TK 1.6.0
        • Spruce TK 1.5.3
        • Spruce TK 1.5.2
        • Spruce TK 1.5.1
        • Spruce TK 1.5.0
        • Spruce TK 1.4.0
        • Spruce TK 1.3.0
        • Spruce TK 1.2.0
        • Spruce TK 1.1.0
        • Spruce TK 1.0.0
        • Spruce TK 0.9.2
        • Spruce TK 0.9.1
        • Spruce TK 0.9.0
    • Szmap TK
      • Introduction
        • Licenses
      • Theory
        • Semi-continuum Solvation with SZMAP
        • Working with Szmap TK
        • The Szmap TK Standard Water Model
      • Examples
        • Szmap TK Examples
      • Appendix: Additional Examples in Python
      • API
        • OESzmap Classes
        • OESzmap Constants
        • OESzmap Functions
      • Release History
        • Szmap TK 1.7.4
        • Szmap TK 1.7.3
        • Szmap TK 1.7.2
        • Szmap TK 1.7.1
        • Szmap TK 1.7.0
        • Szmap TK 1.6.7
        • Szmap TK 1.6.6
        • Szmap TK 1.6.5
        • Szmap TK 1.6.4
        • Szmap TK 1.6.3
        • Szmap TK 1.6.2
        • Szmap TK 1.6.1
        • Szmap TK 1.6.0
        • Szmap TK 1.4.6
        • Szmap TK 1.4.5
        • Szmap TK 1.4.4
        • Szmap TK 1.4.3
        • Szmap TK 1.4.2
        • Szmap TK 1.4.1
        • Szmap TK 1.4.0
        • Szmap TK 1.3.7
        • Szmap TK 1.3.6
        • Szmap TK 1.3.5
        • Szmap TK 1.3.4
        • Szmap TK 1.3.3
        • Szmap TK 1.3.2
        • Szmap TK 1.3.1
        • Szmap TK 1.3.0
    • Szybki TK
      • Introduction
      • Theory
        • SZYBKI Theory
        • Nonplanar Aromatic Rings in Protein-Bound Ligands
        • freeform Theory
      • API
        • OESz Classes
        • OESz Constants
        • OESz Functions
      • Preliminary API
        • Preliminary OESz Classes
        • Preliminary OESz Constants
      • Examples: Working with Szybki TK
        • Ligand Energetics and Optimization
        • Protein-Ligand Energetics and Optimization
        • DU Protein-Ligand Optimization with FF14SB-Parsley
        • Entropy estimation
        • Solvation free energy estimation
        • Conformations free energy estimation
      • Appendix: Additional Examples in Python
      • Release History
        • Szybki TK 2.9.2
        • Szybki TK 2.9.1
        • Szybki TK 2.9.0
        • Szybki TK 2.8.0
        • Szybki TK 2.7.1.3
        • Szybki TK 2.7.1.0
        • Szybki TK 2.7.0
        • Szybki TK 2.6.0.1
        • Szybki TK 2.6.0.0
        • Szybki TK 2.5.1.2
        • Szybki TK 2.5.1.1
        • Szybki TK 2.5.0
        • Szybki TK 2.4.0
        • Szybki TK 2.3.1
        • Szybki TK 2.3.0
        • Szybki TK 2.2.0
        • Szybki TK 2.1.0
        • Szybki TK 2.0.4
        • Szybki TK 2.0.3
        • Szybki TK 2.0.2
        • Szybki TK 2.0.1
        • Szybki TK 2.0.0
        • Szybki TK 1.9.2
        • Szybki TK 1.9.1
        • Szybki TK 1.9.0
        • Szybki TK 1.8.7
        • Szybki TK 1.8.6
        • Szybki TK 1.8.5
        • Szybki TK 1.8.4
        • Szybki TK 1.8.3
        • Szybki TK 1.8.2
        • Szybki TK 1.8.1
        • Szybki TK 1.7.5
        • Szybki TK 1.7.4
        • Szybki TK 1.7.3
        • Szybki TK 1.7.2
        • Szybki TK 1.7.1
        • Szybki TK 1.7.0
        • Szybki TK 1.6.0
        • Szybki TK 1.5.0
        • Szybki TK 1.4.0
        • Szybki TK 1.3.4
    • Zap TK
      • Theory and Examples
        • The What of Zap
        • The Why of Zap
        • The Way of Zap
      • Appendix: Additional Examples in Python
      • API
        • OEPB Classes
        • OEPB Constants
        • OEPB Functions
      • Release History
        • Zap TK 2.5.3
        • Zap TK 2.5.2
        • Zap TK 2.5.1
        • Zap TK 2.5.0
        • Zap TK 2.4.7
        • Zap TK 2.4.6
        • Zap TK 2.4.5
        • Zap TK 2.4.4
        • Zap TK 2.4.3
        • Zap TK 2.4.2
        • Zap TK 2.4.1
        • Zap TK 2.4.0
        • Zap TK 2.3.7
        • Zap TK 2.3.6
        • Zap TK 2.3.5
        • Zap TK 2.3.4
        • Zap TK 2.3.3
        • Zap TK 2.3.2
        • Zap TK 2.3.1
        • Zap TK 2.3.0
        • Zap TK 2.2.7
        • Zap TK 2.2.6
        • Zap TK 2.2.5
        • Zap TK 2.2.4
        • Zap TK 2.2.3
        • Zap TK 2.2.2
        • Zap TK 2.2.1
        • Zap TK 2.2.0
        • Zap TK 2.1.7
        • Zap TK 2.1.6
        • Zap TK 2.1.5
        • Zap TK 2.1.4
        • Zap TK 2.1.3
        • Zap TK 2.1.2
        • Zap TK 2.1.1
        • Zap TK 2.1.0
        • Zap TK 2.0.0
  • OpenEye Glossary of Terms
  • Bibliography
Toolkits--python
  • All OpenEye Documentation »
  • Contents »
  • Informatics and Modeling Toolkits »
  • Bioisostere Toolkit 5.0.0.0 »
  • Preliminary API »
  • Preliminary OEBioisostere Functions

Preliminary OEBioisostere Functions

  • OEBioisostereGetArch
  • OEBioisostereGetLicensee
  • OEBioisostereGetPlatform
  • OEBioisostereGetRelease
  • OEBioisostereGetSite
  • OEBioisostereGetVersion
  • OEBioisostereIsLicensed
  • OECreateBroodQuery
  • OECreateFragFilter
  • OECreateFlipperOptions
  • OEGenerateConformers
  • OEGetBroodStatus
  • OEGetDBIndices
  • OEIsFragment
  • OEReadBroodQuery
  • OEWriteBroodQuery
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