Biomodeler Floes Documentation¶
Documentation for Biomodeler Floes created by Openeye.
This package of floes allows biomolecular modeling on datasets at scale. It is a lightweight floe package using only cubes from the Snowball package. The floes are bite-sized examples of what can be done. We recommend you either put together more comprehensive multistep floes with the cubes provided in Snowball, or alternatively, run multiple floes in sequence, ending with one of the floes converting the design units in the datasets to receptors or molecules for downstream use.
Contents:
- Tutorials
- Biomodeling Floes - Documentation
- Build Sidechains
- Cap Chain Breaks
- DU to Mol
- DU to PDB
- Enumerate Pockets on Design Units
- Extract Biological Units
- Make SiteHopper Patch Database
- Minimize Design Unit
- Mutate Residue(s)
- Protein Loop Modeling or Re-modeling
- Protonate DU and structures
- Residue State Changer
- Rotamers of a Residue
- SiteHopper Search
- Subset Design Unit
- Subset Design Unit Within
- Subset Design Unit to Smallest Binding Unit
- Superpose DUs
- Swap Metal(s)
- Update DU Content
- Release Notes