Source code for stk.molecular.functional_groups.factories.ring_amine_factory

"""
Ring Amine Factory
==================

"""

from ..functional_groups import RingAmine
from .functional_group_factory import FunctionalGroupFactory
from .utilities import _get_atom_ids


[docs]class RingAmineFactory(FunctionalGroupFactory): """ Creates :class:`.RingAmine` functional groups. Creates functional groups from substructures, which match the ``[N]([H])([H])[#6]~[#6]([H])~[#6R1]`` functional group string. """ # Keep this __init__() method, which does nothing, here for the # docstring.
[docs] def __init__(self): """ Initialize a :class:`RingAmineFactory` instance. """ return super().__init__()
[docs] def get_functional_groups(self, molecule): ids = _get_atom_ids( query='[N]([H])([H])[#6]~[#6]([H])~[#6R1]', molecule=molecule, ) for atom_ids in ids: atoms = tuple(molecule.get_atoms(atom_ids)) yield RingAmine( nitrogen=atoms[0], hydrogen1=atoms[1], hydrogen2=atoms[2], carbon1=atoms[3], carbon2=atoms[4], hydrogen3=atoms[5], carbon3=atoms[6], )