OpenEye Applications 2023.1.1

• OEApplications 2023.1
  • Release Highlights 2023.1.1
  • Release Highlights 2023.1.0
    • Supported Platforms
    • Related Application Versions
  • Detailed Release Notes 2023.1
    • AFITT 2.6.3
    • BROOD 3.2.1
      • Minor bug fixes
    • EON 2.4.1
    • Zap TK 2.4.5
    • OEDOCKING 4.2.1.1
    • OEDOCKING 4.2.1.0
      • Major bug fixes
    • OEDocking TK 4.2.1
      • New features
      • Major bug fixes
      • Minor bug fixes
      • Documentation changes
    • OMEGA 4.2.2
      • Minor bug fixes
    • Omega TK 4.2.2
      • Minor bug fixes
    • MolProp TK 2.6.2
    • PICTO 5.0.0
      • New features
      • Major bug fixes
    • OEDepict TK 2.5.2
    • pKa-Prospector 1.2.1
      • Minor bug fixes
    • QUACPAC 2.2.2
    • Quacpac TK 2.2.2
    • ROCS 3.6.0
    • Shape TK 3.6.0
      • New features
      • Major bug fixes
      • Minor bug fixes
    • SiteHopper 2.0.3
    • Sitehopper TK 2.0.3
    • SPRUCE 1.5.2.1
    • SPRUCE 1.5.2.0
    • Spruce TK 1.5.2
      • New features
      • Major bug fixes
      • Minor bug fixes
      • Documentation changes
        • SZMAP 1.6.6
    • Szmap TK 1.6.6
    • SZYBKI 2.6.0
      • Minor bug fixes
    • Szybki TK 2.6.0.1
    • Szybki TK 2.6.0.0
      • New features
      • Major bug fixes
      • Minor bug fixes
        • VIDA 5.0.4
  • Previous Release Highlights
    • Release Highlights 2022.2.2
    • Release Highlights 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
      • Supported Platforms
      • Related Application Versions
      • General Notices
    • Release Highlights 2022.1
      • Enhanced Stereo Information Support
      • Sheffield Solvation Model for Proteins
      • Spruce Filter and Design Unit Validation
      • Multistate Heuristic pKa Model
      • Supported Platforms
      • Related Application Versions
      • General Notices
    • Release Highlights 2021.2
      • SiteHopper: New Toolkit for Protein Binding Site Comparison
      • SZYBKI: OpenFF-Sage force field support
      • OEChem: MMCIF and CIF writers
      • Supported Platforms
      • Related Application Versions
      • General Notices
    • Release Highlights 2021.1
      • OESiteHopper: Application Suite for Rapid Protein Binding Site Comparison
      • OEDocking: MakeReceptor (Receptors in Design Unit)
      • VIDA 5: Major Update and OEDesignUnit support
      • Supported Platforms
      • Related Application Versions
      • General Notices
    • Release Highlights 2020.2.2
    • Release Highlights 2020.2
      • OMEGA: New fragment library
      • OEDOCKING: Improved receptors
      • SZYBKI: A new protein force field
      • Supported Platforms
      • Related Application Versions
      • General Notices
    • Release Highlights 2020.1.1
    • Release Highlights 2020.1
    • Release Highlights 2020.0
      • OMEGA: GPU-OMEGA - GPU-accelerated torsion driving
      • SPRUCE: Protein Loop Modeling
      • SZYBKI: Custom SMIRNOFF
      • General Notices
    • Release Highlights 2019.Nov
      • SPRUCE: Application Suite for Biomolecular Structure Preparation
      • SZMAP: Simplified Workflow
      • SZYBKI: SMIRNOFF
      • General Notices
      • Platform Support
    • Release Highlights 2019.May
      • Windows Installer
      • OEZ Compressed File Format
      • General Notices
      • Platform Support
    • OEApplications 2018.Nov
      • First release of all OpenEye Applications as a single package
      • ROCS: ROCS
      • QUACPAC: Tautomers
      • General Notices
      • Platform Support

• Getting Started
  • Installation and Platform Notes
  • Release Cycle
  • Legal Notices
• AFITT 2.6.3.1
  • Overview
  • Applications
  • Utility Programs
  • FLYNN
  • Coot Integration
  • Utilities
  • Theory
  • Release History
  • Citation
• BROOD 3.2.1.1
  • Introduction
  • vBROOD
  • BROOD
  • CHOMP
  • Utilities
  • Overview
  • Human Complement C3a Receptor Example
  • Fragment Joining Tutorial
  • Generating a Database with Crystallographic Conformations
  • Theory
  • BROOD Fragment Database
  • Release History
  • Citation
• EON 2.4.1.1
  • Introduction
  • EON
  • Theory
  • Release History
  • Citation
• OEDocking 4.2.1.1
  • Introduction
  • Tutorials
  • Theory
  • FRED
  • HYBRID
  • POSIT
  • MakeReceptor
  • Utilities
  • Release History
  • Citation
• OMEGA 4.2.2.1
  • Introduction
  • FILTER
  • OMEGA
  • Utilities
  • Theory
  • Release History
  • Citation
• PICTO 5.0.0.1
  • Introduction
  • PICTO
  • Release History
  • Citation
• pKa-Prospector 1.2.1.1
  • Introduction
  • pKa-Prospector
  • Release History
  • Citation
• QUACPAC 2.2.2.1
  • Introduction
  • FixpKa
  • MolCharge
  • pKaTyper
  • Tautomers
  • MolCharge Theory
  • Release History
  • molcharge Appendix: Complete list of -method options
  • Citation
• ROCS 3.6.0.1
  • Introduction
  • ROCS
  • vROCS
  • Utilities
  • ROCS Tutorials
  • Theory
  • Release History
  • List of selected ROCS publications
  • Citation
• SiteHopper 2.0.3.1
  • Introduction
  • SiteHopper Search
  • SiteHopper build
  • Release History
  • Citation
• SPRUCE 1.5.2.1
  • Introduction
  • SPRUCE
  • Superposition
  • EnumSites
  • GetStructure
  • LoopDBBuilder
  • DU2PDB
  • Release History
  • Citation
• SZMAP 1.6.6.1
  • Introduction
  • Spruce Before Szmap
  • SZMAP
  • GamePlan
  • Utilities
  • VIDA Extensions
  • Tutorials
  • Theory
  • Release History
  • Appendix 1: SZMAP Grids
  • Appendix 2: SZMAP Atom Properties
  • Citation
• SZYBKI 2.6.0.1
  • Overview
  • Applications
  • Utility Programs
  • SZYBKI
  • FREEFORM
  • Theory
  • Utilities
  • Release History
  • Citation
• VIDA 5.0.4.0
  • Introduction
  • Installation and Platform Notes
  • File I/O
  • 3D Display
  • 2D Display
  • Spreadsheet
  • List Management
  • Processes
  • Molecule Manipulation
  • Custom Views
  • Selection Language
  • Scripting
  • Extensions
  • Preferences
  • Menus
  • Examples
  • VIDA Python API
  • Release History
  • Citation
• Glossary
• Bibliography