Subset DesignUnit Within

Category Paths

• 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.

Parameter title in user interface (promoted name)

• Dataset with DesignUnit to be modelled (data_in) type: data_source: The dataset(s) to read records from

Parameter title in user interface (promoted name)

• Within distance (dist) type: decimal: The within distance in angstroms.

  Default: 5.0

Parameter title in user interface (promoted name)

• Component(s) to subset (subset_choices) type: string: Component(s) to subset.

  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

Parameter title in user interface (promoted name)

• Within Components (within_choices) type: string: Components to calculate distance to for the subsetting.

  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

Parameter title in user interface (promoted name)

• Output Dataset (data_out) type: dataset_out: Dataset with Modelled DesignUnit.

  Default: SubsetWithinDesignUnits

Parameter title in user interface (promoted name)

• Failure Dataset (data_out) type: dataset_out: Dataset with DesignUnit that failed to be successfully modelled.

  Default: failed_SubsetWithinDesignUnits