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, 2022.4.2
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
v2.2.0 April 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
v0.6.0 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
v0.10.5 April 2023
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 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 2.0.1 April 2023
v 1.1.6 June 2022
v 1.1.5 April 2022
v 1.1.2 December 2021
Permeability Floes
v0.1.3 December 2022
v0.1.2 September 2022
v0.1.1 July 2022
v0.1.0 April 2022
Quantum Mechanics Psi4 Floes
v1.1.4 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
v0.1.11 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
Orion
®
Floes
Toolkits and Applications
OpenEye Web Services
Technology Licensing
GCC
GCC RUNTIME LIBRARY EXCEPTION
GNU GENERAL PUBLIC LICENSE
Suites and Modules User Guide
All OpenEye Documentation
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Contents
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Orion Small Molecule Discovery Suite
»
Small Molecule Discovery
»
Molecular Dynamics Affinity Package Documentation
»
oemdaffinity.cubes - Cube Documentation
»
Simulation Flask Preparation
Simulation Flask Preparation
¶
Bound and UnBound Splitting Cube