DU to Mol

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 OEDesignUnit to generate OEMols from a selection of a design units. The required input is a dataset with an OEDesignUnit.

Promoted Parameters

Title in user interface (promoted name)

Primary molecule selection group

Molecule Field (primary_mol_field_param): Field to put the primary molecule onto.

  • Type: field_parameter::mol

  • Default: Ligand

Components to be part of the molecule (primary_components): Components to make part of the molecule. If set to ‘undefined’, will not be included in output.

  • Required

  • Type: string

  • Default: [‘ligand’]

  • Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]

Molecule selection group 1

None (mol_field_param_1):

  • Type: field_parameter::mol

  • Default: Protein

Components to be part of the molecule (components_1): Components to make part of the molecule. If set to ‘undefined’, will not be included in output.

  • Required

  • Type: string

  • Default: [‘protein’, ‘nucleic’, ‘cofactors’, ‘solvent’, ‘other_ligands’, ‘other_cofactors’]

  • Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]

Molecule selection group 2

None (mol_field_param_2):

  • Type: field_parameter::mol

  • Default: Optional 1

Components to be part of the molecule (components_2): Components to make part of the molecule. If set to ‘undefined’, will not be included in output.

  • Required

  • Type: string

  • Default: [‘undefined’]

  • Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]

Molecule selection group 3

None (mol_field_param_3):

  • Type: field_parameter::mol

  • Default: Optional 2

Components to be part of the molecule (components_3): Components to make part of the molecule. If set to ‘undefined’, will not be included in output.

  • Required

  • Type: string

  • Default: [‘undefined’]

  • Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]