Orion Floe User’s Guide

This guide provides information on use of cubes and floes provided by OpenEye. It is a good starting point for those who will develop workflows in Orion. For information on development of floes and cubes via Python programming, 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 written and delivered by OpenEye. The tutorials in this manual suggest how to adapt OpenEye floes to projects of your own. You may get further general 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.