Protonate DU and structures

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 OEProtonateDesignUnits (design unit input) or OEPlaceHydrogens (molecule input) to add hydrogen atoms to the systems and optimize the hydrogen bond network.

Titles of required parameters (promoted names)

• Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.

  Default: failed_add_hydrogensToDesignUnit
• Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.

  Default: add_hydrogensToDesignUnit
• Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled