Residue State ChangerΒΆ

This floe uses OEBio OESwapAIEResidueAtoms and Spruce OEProtonateDesignUnit to flip and change the ionization state of specific residues in a designunit, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Residue to edit (string) : Select residue to edit (format is RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC] - separate multiple with | delimiter.
  • Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from
  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: ResidueStatesModifiedDesignUnits
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_ResidueStatesModifiedDesignUnits