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 reportDefault: 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