• 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
      • Cryptic Pocket Detection
        • Tutorials
        • OpenEye Cryptic Pocket Detection Floes - Documentation
        • Release Notes
        • Bibliography
      • 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
        • How-To Guide and Tutorials
        • MD Affinity 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, 2023.1.1
      • Biomolecular Modeling
        • v0.3.8 July 2023
        • 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
        • v1.2.1 July 2023
        • 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
        • v0.12.0 July 2023
        • 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
      • Cryptic Pocket Detection (new package)
        • 0.1.0 July 2023
      • Format Conversion
        • v2.3.0 July 2023
        • v2.1.3 February 2023
        • 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
        • v0.7.0 July 2023
        • v0.6.0 December 2022 (Orion Release 2022.4.1)
        • v0.5.1 September 2022 (Orion Release 2022.3.1)
        • v0.5.0 July 2022 (Orion Release 2022.2.1)
        • v0.4.0 December 2021 (Orion Release 2021.2.1)
        • v0.3.2 July 2021 (Orion Release 2021.1.2)
        • v0.3.1 June 2021 (Orion Release 2021.1)
        • v0.2.14 November 2020
        • v0.2.13 November 2020
        • v0.2.12 August 2020
        • v0.2.11 May 2020
      • Large Scale Floes
        • 4.0.0 July 2023
        • 3.4.5 December 2022 (Orion 2022.4 Release)
        • 3.3.4 September 2022
        • 3.3.0 June 2022 (Orion 2022.2 release)
        • 3.2.0 April 2022 (Orion 2022.1 release)
        • 3.1.7 Dec 2021 (Orion 2021.2.1 release)
        • 3.0.3 Oct 2021 (hotfix)
        • 3.0.2 Jun 2021 (Orion 2021.1 release)
        • 2.0.6 April 2021 (hotfix)
        • 2.0.0 Nov 2020 (Orion 2020.3 release)
        • 0.1.0 August 2020 (Orion 2020.2 release)
      • Machine Learning Model Building Floes
        • v0.11.1 July 2023
        • v0.10.5 March 2023
        • v0.10.0 December 2022
        • v0.9.2 September 2022
        • v0.9.0 July 2022
      • Molecular Dynamics Affinity Package
        • v 6.1.2 July 2023
        • v 6.0.3 April 2023
        • 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 2.1.0 July 2023
        • v 2.0.1 April 2023
        • v 1.1.6 June 2022
        • v 1.1.5 April 2022
        • v 1.1.2 December 2021
      • Permeability Floes
        • v0.1.4 July 2023
        • v0.1.3 December 2022
        • v0.1.2 September 2022
        • v0.1.1 July 2022
        • v0.1.0 April 2022
      • Quantum Mechanics Psi4 Floes
        • v1.2.0 July 2023
        • v1.1.4 December 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
        • v0.2.0 July 2023
        • 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
        • v0.26.0 July 2023
        • 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, 2023.1.1
      • Crystal Structure Prediction & Properties
        • v2.9.2 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, 2023.1.1
      • 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 Parallel Run Input Files
        • Gaussian QM Run Input Files
        • Gaussian QM SMARTS Torsion Scan
        • Gaussian QM Single Point Energy
        • Gaussian QM UI Torsion Scan
      • Release Notes
        • v0.4.0 July 2023
        • v0.3.3 December 2022
        • v0.2.0 (Orion Release 2022.2)
        • v0.1.0 (Orion Release 2022.1)
    • Gaussian Module Release Notes, 2023.1.1
      • Gaussian Module Release Notes
        • v0.4.0 July 2023
        • v0.3.3 December 2022
        • v0.2.0 (Orion Release 2022.2)
        • v0.1.0 (Orion Release 2022.1)
  • Legal Notices
    • Copyright and Trademarks
    • Sample Code
    • Citation
      • Orion ® Floes
      • Toolkits and Applications
      • OpenEye Web Services
    • Technology Licensing
    • GCC
      • GCC RUNTIME LIBRARY EXCEPTION
      • GNU GENERAL PUBLIC LICENSE
Suites and Modules User Guide
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  • Small Molecule Discovery »
  • Large Scale Reaction Enumeration Floes Documentation

Large Scale Reaction Enumeration Floes Documentation¶

Documentation for Large Scale Reaction Enumeration Floes created by OpenEye, Cadence Molecular Sciences.

Simple filtering and enumeration of pre-prepared reagent structures

Contents:

  • Large Scale Reaction Enumeration - Documentation
    • Reagent Archive - Create from tarfile
    • Reagent Archive - Directory Listing
    • Reagent Archive - Extract Enumeration Products to Dataset
    • Reagent Archive - Launch Reaction Enumerations
    • Reagent Archive - Product Enumeration Summary
    • _Reagent Archive - Single Reaction Enumerator v0.2.0b7
  • Release Notes
    • v0.2.0 July 2023
    • 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
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© Copyright 2023, Cadence Design Systems, Inc.. Last updated on Jul 16, 2023.