Cap Chain Breaks

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 Spruce function OECapTermini to cap chain breaks. The required input is a dataset with an OEDesignUnit.

Parameter title in user interface (promoted name)

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

Parameter title in user interface (promoted name)

• Add hydrogens to DU (switch) type: boolean: If off, then the DU will not be (re-)protonated. If on, then missing hydrogens are protonated and partial charges will be recomputed.

  Default: True

Parameter title in user interface (promoted name)

• Delete Clashing Solvent (del_solvent) type: boolean: The cap builder will remove a water if it clashes with where the cap is built.

  Default: True

Parameter title in user interface (promoted name)

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

  Default: CapsBuiltDesignUnits

Parameter title in user interface (promoted name)

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

  Default: failed_CapsBuiltDesignUnits