Calculate Atropisomerism

Calculate Atropisomerism of molecules

Extra Required Parameters

  • Atropisomerism Field (Field Type: Bool) : The tag name of the atropisomerism field.
    Default: atropisomerism
  • Torsion Depiction (Field Type: String) : The name of the field that stores the depiction in SVG image format.
    Default: depiction
  • Dataset fields to add/update. (string) : 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.
    Default: [‘atropisomerism’, ‘depiction’]
    Choices: atropisomerism, depiction
  • Input Dataset of molecules (data_source) : The dataset(s) to read records from
  • Atropisomerism Field (Field Type: Bool) : The tag name of the atropisomerism field.
    Default: atropisomerism
  • Torsion Depiction (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: depiction
  • Atom Tag Field (string) : Tag for the atoms in torsion
    Default: torsion_tag
  • Watermark Message (string) : Watermark message in the depction if no dihedral angle is detected
    Default: No dihedral angle detected!