Orion Workflows
Introduction
This guide provides information on the ready-to-use workflows (Floes) provided as Python packages by OpenEye.
These packages are licensed separately, as suites, with most workflow packages in the Small Molecule Suite. For more information about suites, see OpenEye Suites and the OpenEye website.
The workflow packages are good starting points for those who want to pursue computational chemistry work in Orion ® using ready-made components. They feature floes and cubes developed by OpenEye and partners on the Orion system. For information on developing your own floes and cubes in Python, with Orion Platform interfacess, see the documentation for Python programmers.
Floes comprise the “language” of Orion. They are the way you define and start jobs that assist your project. Cubes are the components that are connected together to make floes.
Many users address their projects entirely with sequences of floes delivered by OpenEye. The tutorials in this manual suggest how to adapt OpenEye floes to projects of your own. From the tutorials, you may get further insight into the use of OpenEye cubes and floes. Finally, you may refine your ideas about new cubes and floes that can then be developed in Python, by you or others in your organization.
See, for example, the tutorial documentation on Biomodeler, Large-Scale, and Spruce and Gameplan floes. See also the tutorials for Molecular Dynamics floes, including nonequilibrium switching (NES).
Release Notes
Small Molecule Packages
- 3D QSAR Models
- AI Fold Floes
- Biomolecular Modeling
- CCDC GOLD Floes
- Cheminformatics
- Classic Floes - OpenEye Applications in Orion
- Cryptic Pocket Detection
- Format Conversion
- Generative Chemistry
- Large Scale Floes
- Machine Learning Model Building Floes
- Molecular Dynamics Affinity Package
- Molecular Dynamics Core Package
- Permeability Floes
- Quantum Mechanics Psi4 Floes
- Snowball - The Primary OpenEye Cube Library