• Orion Small Molecule Discovery Suite
    • Small Molecule Discovery
      • Biomolecular Modeling
        • Tutorials
        • Biomodeling Floes - Documentation
        • Release Notes
      • Cheminformatics
        • cheminfo - Documentation
        • cheminfo - Cube Documentation
        • Tutorials
        • Release Notes
      • Classic Floes - OpenEye Applications in Orion
        • Tutorials
        • How To Guides
        • Frequently Asked Questions
        • OpenEye Classic Floes - Documentation
        • Release Notes
      • Format Conversion
        • Orion ETL Floes - Documentation
        • Release Notes
      • Generative Chemistry
        • Generative Structure Floes - Documentation
        • Release Notes
      • Large Scale Floes
        • Tutorials
        • How-to Guides
        • Floe Reference Material
        • Explanations
        • Release Notes
      • Machine Learning Model Building Floes
        • Introduction and Tutorials
        • How-To Guides
        • Floe Reference Documentation
        • Release Notes
        • FAQs
      • Macromolecular Data Service (MMDS) Floes
        • MMDS Floes - Documentation
        • Third Party Licensing
        • Release Notes
      • Molecular Dynamics Affinity Package
        • Introduction
        • MD Affinity Tutorials
        • MDOrion Floes - Documentation
        • oemdaffinity.cubes - Cube Documentation
        • Release Notes
      • Molecular Dynamics Core Package
        • Introduction
        • MD DataRecord
        • orionmdcore.cubes - Cube Documentation
        • Release Notes
      • Permeability Floes
        • Tutorials
        • OpenEye Permeability Floes - Documentation
        • permeability.cubes - Cube Documentation
        • Release Notes
      • Quantum Mechanics Psi4 Floes
        • Psi4 QM Floes
        • How-To Guides
        • Frequently Asked Questions
        • Release Notes
        • Bibliography
      • Reagent Enumeration
        • Large Scale Reaction Enumeration - Documentation
        • Release Notes
      • Snowball - The Primary OpenEye Cube Library
        • Definitions of Floe Classifications
        • snowball - Cube Documentation
        • Release Notes
    • Small Molecule Discovery Suite Release Notes, 2022.4.1
      • Biomolecular Modeling
        • v0.3.6 December 2022
        • v0.3.5 September 2022
        • v0.3.2 July 2022
        • v0.3.1 December 2021
        • v0.2.1 June 2021
        • v0.2.0 November 2020
        • v0.1.1 August 2020
        • v0.1.0 April 2020
      • Cheminformatics
        • v1.1.0 December 2022
        • v1.0.0 July 2022
        • v0.2.4 December 2021
        • v0.2.3 June 2021
        • v0.2.2 December 2020
        • v0.2.1 November 2020
        • v0.2.0 August 2020
        • v0.1.1 April 2020
      • Classic Floes
        • v0.11.2 December 2022
        • v0.10.1 September 2022
        • v0.10.0 July 2022
        • v0.9.0 December 2021
        • v0.8.3 June 2021
        • v0.7.1 November 2020
        • v0.6.2 August 2020
        • v0.6.1 August 2020
        • v0.5.2 April 2020
        • v0.4.0 November 2019
        • v0.3.6 September 2019
        • v0.3.3 July 2019
        • v0.3.1 June 2019
        • v0.2.5 March 2019
        • v0.2.2 September 2018
      • Format Conversion
        • v2.1.2 November 2022
        • v2.1.1 September 2022
        • v2.1.0 July 2022
        • v2.0.2 February 2022
        • v2.0.1 December 2021
        • v2.0.0 November 2021
        • v1.2.9 November 2021
        • v1.2.8 October 2021
        • v1.2.7 October 2021
        • v1.2.6 June 2021
        • v1.2.5 June 2021
        • v1.2.4 November 2020
        • v1.2.3 August 2020
        • v1.2.2 April 2020
        • v1.2.1 March 2020
        • v1.2.0 February 2020
        • v1.1.1 October 2019
        • v1.1.0 August 2019
        • v1.0.0 July 2019
        • v0.1.29 April 2019
        • v0.1.28 February 2019
        • v0.1.27 February 2019
        • v0.1.26 February 2019
        • v0.1.25 January 2019
        • v0.1.24 December 2018
        • v0.1.23 November 2018
        • v0.1.22 November 2018
        • v0.1.21 October 2018
        • v0.1.20 October 2018
        • v0.1.19 October 2018
        • v0.1.18 September 2018
        • v0.1.17 September 2018
        • v0.1.16 September 2018
        • v0.1.15 September 2018
        • v0.1.14 September 2018
      • Generative Chemistry
        • v0.6.0 December 2022
        • v0.5.1 September 2022
        • v0.5.0 July 2022
        • v0.4.0 December 2021
        • v0.3.2 July 2021
        • v0.3.1 June 2021
        • v0.2.14 November 2020
        • v0.2.13 November 2020
        • v0.2.12 August 2020
        • v0.2.11 May 2020
      • Large Scale Floes
        • 3.4.5 December 2022
        • 3.3.4 September 2022
        • 3.3.0 June 2022
        • 3.2.0 April 2022
        • 3.1.7 Dec 2021
        • 3.0.3 Oct 2021
        • 3.0.2 Jun 2021
        • 2.0.6 April 2021
        • 2.0.0 Nov 2020
        • 0.1.0 August 2020
      • Machine Learning Model Building Floes
        • v0.10.0 December 2022
        • v0.9.2 September 2022
        • v0.9.0 July 2022
      • Macromolecular Data Service Floes
        • v0.1.3 December 2022
        • v0.1.2 September 2022
        • v0.1.1 July 2022
        • v0.1.0 July 2022
      • Molecular Dynamics Affinity Package
        • v 5.6.1 December 2022
        • v 5.5.3 September 2022
        • v 5.5.0 July 2022
        • v 5.0.5 April 2022
        • v 5.0.3 December 2021
        • v 4.0.1 June 2021
        • v3.0.1 November 2020
        • v2.0.0 September 2020
        • v1.0.0
        • v0.9.6
        • v0.9.4
      • Molecular Dynamics Core Package
        • v 1.1.8 December 2022
        • v 1.1.7 September 2022
        • v 1.1.6 June 2022
        • v 1.1.5 April 2022
        • v 1.1.2 December 2021
      • Permeability Floes
        • v0.1.3 December 2022
        • v0.1.2 September 2022
        • v0.1.1 July 2022
        • v0.1.0 April 2022
      • Quantum Mechanics Psi4 Floes
        • v1.1.4 (Released Dec. 2022)
        • v1.0.0 (Orion Release 2022.2)
        • v0.6.0 (Orion Release 2021.2)
        • v0.5.1 (Orion Release 2021.1)
        • v0.4.0 (Orion Release 2020.3)
        • v0.3.0 (Orion Release 2020.2)
        • v0.2.0 (Orion Release 2020.1)
      • Reagent Enumeration
        • v0.1.11 December 2022
        • v0.1.10 July 2022
        • v0.1.9 December 2021
        • v0.1.8 June 2021
        • v0.1.6 November 2020
        • v0.1.4 August 2020
      • Snowball - The Primary OpenEye Cube Library
        • v0.25.3 December 2022
        • v0.24.1 September 2022
        • v0.24.0 July 2022
        • v0.23.1 December 2021
        • v0.20.1 June 2021
        • v0.20.1 November 2020
        • v0.19.3 August 2020
        • v0.19.1 August 2020
        • v0.18.2 April 2020
        • v0.17.2 November 2019
        • v0.16.6 September 2019
        • v0.16.0 July 2019
        • v0.15.0 June 2019
        • v0.14.0 June 2019
        • v0.13.6 March 2019
        • v0.13.4 November 2018
        • v0.13.3 September 2018
        • v0.13.0 August 2018
  • Orion Formulations Suite
    • Formulation Packages
      • Crystal Structure Prediction & Properties
        • Theory
        • Tutorials
        • Crystal Math Floes - Documentation
        • Release Notes
        • Bibliography
    • Formulations Suite Release Notes, 2022.4.1
      • Crystal Structure Prediction & Properties
        • v3.9.2 December 2022
        • v2.8.1 July 2022
        • v2.7.1 December 2021
        • v2.5.0 November 2020
        • v2.0.0 August 2020
        • v1.8.4 April 2020
  • Orion Antibody Discovery Suite
    • Antibody Discovery Packages
      • AbXtract - NGS Antibody Discovery
        • Introduction to AbXtract
        • Tutorials
        • How to Guides
        • Frequently Asked Questions
        • Abxtract Floes - Documentation
        • abxtract - Cube Documentation
        • Key Fields
        • Release Notes
    • Antibody Discovery Suite Release Notes, 2022.4.1
      • AbXtract - NGS Antibody Discovery
        • v0.1.4 December 2022
        • v0.1.3 June 2022
        • v0.1.2 April 2022
        • v0.1.1 March 2022
        • v0.1.0 December 2021
  • Orion Gaussian Module
    • Gaussian Documentation
      • Gaussian Floe Tutorials
        • Introduction
        • Gaussian QM Conformer Ensemble Tutorial
        • Gaussian QM Torsion Scan Tutorial
        • Gaussian QM Run Input Files Successful Calculation
        • Gaussian QM Run Input Files Failed Calculation
        • Gaussian QM Single Point Energy Tutorial
        • Gaussian QM Geometry Optimization Tutorial
      • Frequently Asked Questions
        • When should hardware requirements be changed?
        • How should hardware metrics be checked in QM calculations?
        • How much will a Floe cost?
        • What method and basis set should be used?
        • How can Gaussian log files be used to understand failures?
        • Why are there multiple serial cubes instead of a parallel cube?
        • How do you create datasets on Orion?
        • Why are my calculations failing due to the presence of implicit Hydrogens?
        • How do you rerun a Gaussian calculation from a checkpoint file?
        • Can GPUs be used with Gaussian on Orion?
        • How should files for the Run Gaussian Input File Floe be created and organized?
        • Why did the Gaussian input file change after running on Orion?
        • What should you know before running a large calculation with a Gaussian input file?
      • OpenEye Gaussian QM Floes - Documentation
        • Gaussian QM Conformer Ensemble
        • Gaussian QM Fragmentation and Torsion Scan
        • Gaussian QM Geometry Optimization
        • Gaussian QM Run Input Files
        • Gaussian QM SMARTS Torsion Scan
        • Gaussian QM Single Point Energy
        • Gaussian QM UI Torsion Scan
      • Release Notes
        • v0.3.3 (Released Dec. 2022)
        • v0.2.0 (Orion Release 2022.2)
        • v0.1.0 (Orion Release 2022.1)
    • Gaussian Module Release Notes, 2022.4.1
      • Gaussian Module Release Notes
        • v0.3.3 (Released Dec. 2022)
        • v0.2.0 (Orion Release 2022.2)
        • v0.1.0 (Orion Release 2022.1)
  • Legal Notices
    • Copyright and Trademarks
    • Sample Code
    • Citation
    • Technology Licensing
    • GCC
      • GCC RUNTIME LIBRARY EXCEPTION
      • GNU GENERAL PUBLIC LICENSE
Suites and Modules User Guide
  • All OpenEye Documentation »
  • Contents »
  • Orion Small Molecule Discovery Suite »
  • Small Molecule Discovery »
  • OpenEye Classic Floes Documentation »
  • OpenEye Classic Floes - Documentation

OpenEye Classic Floes - DocumentationΒΆ

  • Assign Partial Charges
  • BROOD - 3D Fragment Replacement
  • CHOMP - Generate BROOD Fragment Database
  • Calculate Atropisomerism
  • Calculate Dipole Moment
  • EON - Shape Alignment and Electrostatic Similarity Scoring
  • Filter Docking Hits by Interactions
  • Fingerprint Search - Small Scale 2D Similarity
  • FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI
  • FreeForm - Bound Ligand Configurational Free Energies with SZYBKI
  • FreeForm - Ligand Solvation Energies with SZYBKI
  • GamePlan - Ligand Design with Water Analysis using SZMAP
  • OEDocking - Dock into an Active Site for Virtual Screening
  • OMEGA - 3D Conformer Ensemble Generation
  • OMEGA - Conformer Generation for Macrocycles
  • OMEGA - Generate a Single 3D Conformer
  • POSIT - Ligand Guided Small Molecule Posing
  • ROCS - Shape Based Alignment for Virtual Screening
  • ROCS Query Model Builder
  • ROCS, FastROCS - Import Shape Query to Record
  • Receptor In DU
  • SPRUCE - Import Prepared PDB Files
  • SPRUCE - OEDesignUnit Format Type Updater
  • SPRUCE - Protein Preparation from PDB Codes
  • SPRUCE - Protein Preparation from PDB Files
  • SZYBKI - Ligand Minimization in a Flexible Active Site
  • SZYBKI - Ligand Minimization in a Rigid Active Site
  • SZYBKI - Single point MMPBSA
  • SZYBKI - Small Molecule Hydrogen-Only Minimization
  • SZYBKI - Small Molecule Minimization
  • Substructure Search - Small Scale Substructure Matching
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