Dibromo Factory

class DibromoFactory(bonders=(1, 2), deleters=(0, 3), placers=None)[source]

Bases: stk.molecular.functional_groups.factories.functional_group_factory.FunctionalGroupFactory

Creates Dibromo instances.

Creates functional groups from substructures, which match the [Br][#6]~[#6][Br] functional group string.

Examples

Creating Functional Groups with the Factory

You want to create a building block which has Dibromo functional groups. You want the non-bromine atoms of the functional group to be the bonder atoms and the bromine atoms to be the deleter atoms.

import stk

building_block = stk.BuildingBlock(
    smiles='BrCC(Br)CCCC',
    functional_groups=(stk.DibromoFactory(), ),
)

Changing the Bonder and Deleter Atoms

You want to create a building block which has Dibromo functional groups, You want only one of non-bromine atoms to be a bonder atom and its neighboring bromine atom to be a deleter atom.

import stk

dibromo_factory = stk.DibromoFactory(
    # The index of one of the non-bromine atoms in the
    # functional group string (see docstring) is 1.
    bonders=(1, ),
    # The neighboring bromine atom has an index of 0.
    deleters=(0, ),
)
building_block = stk.BuildingBlock(
    smiles='BrCC(Br)CCC',
    functional_groups=(dibromo_factory, ),
)

See also

GenericFunctionalGroup

Defines bonders and deleters.

Methods

get_functional_groups(molecule)

Yield functional groups in molecule.

__init__(bonders=(1, 2), deleters=(0, 3), placers=None)[source]

Initialize a DibromoFactory instance.

Parameters
  • bonders (tuple of int) – The indices of atoms in the functional group string, which are bonder atoms.

  • deleters (tuple of int) – The indices of atoms in the functional group string, which are deleter atoms.

  • placers (tuple of int, optional) – The indices of atoms in the functional group string, which are placer atoms. If None, bonders will be used.

get_functional_groups(molecule)[source]

Yield functional groups in molecule.

Parameters

molecule (Molecule) – The molecule, whose functional groups are to be found.

Yields

FunctionalGroup – A functional group in molecule.

Examples

See FunctionalGroupFactory.