Subset Design Unit Within
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/SPRUCE
Role-based/Computational Chemist
Solution-based/Virtual-screening/Target Preparation
Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation
Task-based/Target Prep & Analysis/Protein Preparation
Description
This floe uses OEBio function GetComponentsWithin to subset a design unit based on distance to other selected components. The required input is a dataset with an OEDesignUnit.
Promoted Parameters
Title in user interface (promoted name)
Subset Options
Component(s) to subset (subset_choices): Component(s) to subset.
Required
Type: string
Default: [‘solvent’]
Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]
Within Components (within_choices): Components to include if they are within the subset distance.
Required
Type: string
Default: [‘protein’, ‘nucleic’, ‘ligand’, ‘cofactors’, ‘other_ligands’, ‘other_cofactors’]
Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]
Within distance (dist): The within distance in angstroms.
Required
Type: decimal
Default: 5.0