Enumerate Pockets on Design units

This floe uses OEPocket to detect pockets on a protein surface and enumerate them into OEDesignUnits with the binding sites focused on these discovered pockets

Extra Required Parameters

• Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from
• Components to be part of the molecule (string) : Components to make part of the molecule.If set to ‘undefined’, will not be included in output

  Default: [‘protein’]

  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
• Discard liganded design units (boolean) : Option to discard liganded design units.

  Default: True
• Generate surface (boolean) : Option to generate surface for pockets.

  Default: True
• Local burial factor (decimal) : Option to set local burial factor.

  Default: 1.4
• Log Field (Field Type: String) : The field to store messages to floe report

  Default: Log Field
• Max surface area (decimal) : Option to set maximum surface area for pocket finding.

  Default: 3000.0
• Min surface area (decimal) : Option to set minimum surface area for pocket finding.

  Default: 150.0
• Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.

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

  Default: failed_EnumeratePocketsOnDesignUnit