Calculate Atropisomerism

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SZYBKI

  • Role-based/Computational Chemist

  • Solution-based/Hit to Lead/Properties

  • Task-based/Ligand Posing & Analysis


Calculate Atropisomerism of Molecules

Promoted Parameters

Title in user interface (promoted name)

Updater Settings

Atropisomerism Field (atropisomerism): The tag name of the atropisomerism field.

  • Required

  • Type: field_parameter::bool

  • Default: atropisomerism

Torsion Depiction (depiction): The name of the field that stores the depiction in SVG image format.

  • Required

  • Type: field_parameter

  • Default: depiction

Dataset fields to add/update. (fields_to_update): Toggles which dataset fields will be added/updated. Fields are specified by their respective parameters promoted names (or names otherwise) in the choices attribute of this parameter.

  • Required

  • Type: string

  • Default: [‘atropisomerism’, ‘depiction’]

  • Choices: [‘atropisomerism’, ‘depiction’]

Atropisomerism Calculation Settings

Torsion Energy Field (Torsion Energy): Torsion energy (kcal/mol) used to decide if atropisomerism exits in a molecule. If the molecule has one or more torsion energy greater than this value, atropisomerism exits.

  • Type: decimal

  • Default: 12.0

Delta (Delta): Determines the number of points in that is (360.0/delta+1) in the [0.0,360.0] degree range for the torsion scan.

  • Type: decimal

  • Default: 30.0

Force Field (Force Field): Built-in force field model to be used.

  • Type: string

  • Default: sage_openff200

  • Choices: [‘mmff94s’, ‘smirnoff99frost’, ‘parsley_openff100’, ‘parsley_openff111’, ‘parsley_openff121’, ‘parsley_openff131’, ‘sage_openff200’]

Solvent model (Solvation): Solvent model to be used for ligand

  • Type: string

  • Default: Gas-phase

  • Choices: [‘Gas-phase’, ‘Sheffield’, ‘PB’, ‘SheffieldPB’]

Assign Partial Charges

Charge type (method_type): Partial charges will be assigned if not already present in the input molecule

  • Type: string

  • Default: mmff

  • Choices: [‘am1bcc’, ‘am1bccnosymspt’, ‘mmff’, ‘mmff94’, ‘amber’, ‘amber94’, ‘current_charges’]