stk.IodoFactory

class stk.IodoFactory(bonders=(0,), deleters=(1,), placers=None)[source]

Bases: FunctionalGroupFactory

Creates Iodo instances.

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

Examples

Creating Functional Groups with the Factory

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

import stk

building_block = stk.BuildingBlock(
    smiles='ICCCI',
    functional_groups=(stk.IodoFactory(), ),
)

See also

GenericFunctionalGroup: Defines bonders and deleters.

Initialize a IodoFactory 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)[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.