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 thechoices
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 torsionDefault: torsion_tag Watermark Message (string) : Watermark message in the depction if no dihedral angle is detectedDefault: No dihedral angle detected!