Suites and Modules User Guide (Floe User’s Guide)

This guide provides information on the use of cubes and floes provided in OpenEye products such as the Science Suites and Gaussian Module.

The Suites and Modules documented in this guide are the OpenEye products that provide ready-made floes and cubes for particular application categories. For example, Classic Floes and Quantum Mechanics Psi4 Floes are provided in the Small Molecule Discovery Suite. The separately licensed Antibody Discovery Suite contains the AbXtract - NGS Antibody Discovery floes. For more information about suites and modules, see the OpenEye main website.

These products are good starting points for those who want to develop workflows in Orion using ready-made components. They feature floes and cubes developed by OpenEye and partners on the Orion platform. For information on developing your own floes and cubes in Python, with Orion platform APIs, 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 as 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). See the Scientific floes tutorials for an introduction to best practices on generating and evaluating drug candidates starting from a PDB code.