Swap Metal(s)¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
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 OEUpdateDesignUnit to swap metals in a design unit. The required input is a dataset with an OEDesignUnit.
Titles of required parameters (promoted names)
Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.Default: MetalsSwappedDesignUnits Reassign charges (charge_reassign) type: boolean: Option to re-assign the formal charges on the swapped metals.Default: True Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.Default: failed_MetalsSwappedDesignUnits Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled
Optional parameters (promoted names)
Swap Residues (swap_residues) type: string: Mutate multiple residues (format is RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC],NEWATOMICNUM - separate multiple with | delimiter. Make a fuzzy match by using .* in fields.