stk.FluoroFactory

class stk.FluoroFactory(bonders=(0,), deleters=(1,), placers=None)

Bases: FunctionalGroupFactory

Creates Fluoro instances.

Creates functional groups from substructures, which match the [*][F] functional group string.

Examples

Creating Functional Groups with the Factory

You want to create a building block which has Fluoro functional groups. You want the non-fluorine atom in those functional groups to be the bonder atom, and the fluorine atom to be the deleter atom.

import stk

building_block = stk.BuildingBlock(
    smiles='FCCCF',
    functional_groups=(stk.FluoroFactory(), ),
)

See also

GenericFunctionalGroup

Defines bonders and deleters.

Initialize a FluoroFactory 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.

Methods

get_functional_groups

Yield functional groups in molecule.

get_functional_groups(molecule)

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.