"""
Boronic Acid Factory
====================
"""
from stk._internal.functional_group_factories.functional_group_factory import (
FunctionalGroupFactory,
)
from stk._internal.functional_group_factories.utilities import get_atom_ids
from stk._internal.functional_groups.boronic_acid import BoronicAcid
[docs]
class BoronicAcidFactory(FunctionalGroupFactory):
"""
Creates :class:`.BoronicAcid` instances.
Creates functional groups from substructures, which match the
``[*][B]([O][H])[O][H]`` functional group string.
Examples
--------
*Creating Functional Groups with the Factory*
You want to create a building block which has :class:`.BoronicAcid`
functional groups. You want the boron atom in those functional
groups to be the *bonder* atom and the OH groups to be *deleter*
atoms.
.. testcode:: creating-functional-groups-with-the-factory
import stk
building_block = stk.BuildingBlock(
smiles='OB(O)CCCB(O)O',
functional_groups=(stk.BoronicAcidFactory(), ),
)
.. testcode:: creating-functional-groups-with-the-factory
:hide:
assert all(
isinstance(functional_group, stk.BoronicAcid)
for functional_group
in building_block.get_functional_groups()
)
assert building_block.get_num_functional_groups() == 2
*Changing the Bonder and Deleter Atoms*
You want to create a building block which has :class:`.BoronicAcid`
functional groups. You want the oxygen atoms to be treated as
*bonder* atoms, and the hydrogen atoms to be treated as *deleter*
atoms.
.. testcode:: changing-the-bonder-and-deleter-atoms
import stk
boronic_acid_factory = stk.BoronicAcidFactory(
# The indices of the oxygen atoms in the functional
# group string (see docstring) are 2 and 4.
bonders=(2, 4),
# The indices of the hydrogen atoms in the
# functional group string (see docstring) are 3 and 5.
deleters=(3, 5),
)
building_block = stk.BuildingBlock(
smiles='OB(O)CCCB(O)O',
functional_groups=(boronic_acid_factory, ),
)
.. testcode:: changing-the-bonder-and-deleter-atoms
:hide:
fg1, fg2 = building_block.get_functional_groups()
assert fg1.get_num_bonders() == 2
assert sum(1 for _ in fg1.get_deleters()) == 2
assert fg2.get_num_bonders() == 2
assert sum(1 for _ in fg2.get_deleters()) == 2
assert all(
isinstance(atom, stk.O)
for functional_group
in building_block.get_functional_groups()
for atom
in functional_group.get_bonders()
)
assert all(
isinstance(atom, stk.H)
for functional_group
in building_block.get_functional_groups()
for atom
in functional_group.get_deleters()
)
See Also
--------
:class:`.GenericFunctionalGroup`
Defines *bonders* and *deleters*.
"""
def __init__(
self,
bonders=(1,),
deleters=(2, 3, 4, 5),
placers=None,
):
"""
Initialize a :class:`.BoronicAcidFactory` instance.
Parameters
----------
bonders : :class:`tuple` of :class:`int`
The indices of atoms in the functional group string, which
are *bonder* atoms.
deleters : :class:`tuple` of :class:`int`
The indices of atoms in the functional group string, which
are *deleter* atoms.
placers : :class:`tuple` of :class:`int`, optional
The indices of atoms in the functional group string, which
are *placer* atoms. If ``None``, `bonders` will be used.
"""
self._bonders = bonders
self._deleters = deleters
self._placers = bonders if placers is None else placers
[docs]
def get_functional_groups(self, molecule):
ids = get_atom_ids("[*][B]([O][H])[O][H]", molecule)
for atom_ids in ids:
atoms = tuple(molecule.get_atoms(atom_ids))
yield BoronicAcid(
boron=atoms[1],
oxygen1=atoms[2],
hydrogen1=atoms[3],
oxygen2=atoms[4],
hydrogen2=atoms[5],
atom=atoms[0],
bonders=tuple(atoms[i] for i in self._bonders),
deleters=tuple(atoms[i] for i in self._deleters),
placers=tuple(atoms[i] for i in self._placers),
)