RPModel

class specatalog.models.creation_pydantic_molecules.RPModel(*, molecular_formula=None, additional_info=None, radical_1, linker, radical_2, name_suffix=None)[source]

Pydantic model for creating new mol.RP radical-pair molecules.

This subclass of MoleculeModel adds fields specific to radical-pair molecules. The model_class attribute is fixed to mol.RP and cannot be changed. The name property is computed automatically from the radicals and linker.

Parameters:

molecular_formula (str | None)
additional_info (str | None)
radical_1 (Radicals)
linker (Linker)
radical_2 (Radicals)
name_suffix (str | None)

model_class

Always set to mol.RP. Attempting to assign a different class raises a validation error.

Type:: Type

radical_1

Enumeration specifying the first radical centre.

Type:: av.Radicals

linker

Enumeration specifying the chemical linker connecting the radicals.

Type:: av.Linker

radical_2

Enumeration specifying the second radical centre.

Type:: av.Radicals

name

Computed property combining radicals and linker into a name (e.g., “TEMPO1-Ph-TEMPO2”).

Type:: str