Subset DesignUnit Within

This floe uses OEBio GetComponentsWithin to subset a designunit based on distance to other selected components, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: SubsetWithinDesignUnits
  • Within distance (decimal) : The within distance in angstroms.
    Default: 5.0
  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Component(s) to subset (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
  • Within Components (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
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_SubsetWithinDesignUnits
  • Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from