Aldehyde Factory

class AldehydeFactory(bonders=(1), deleters=(2), placers=None)[source]

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

Creates Aldehyde instances.

Creates functional groups from substructures, which match the [*][C](=[O])[H] functional group string.

Examples

Creating Functional Groups with the Factory

You want to create a building block which has Aldehyde functional groups. You want the carbon atom in those functional groups to be the bonder atom, and the oxygen atom to be the deleter atom.

import stk

building_block = stk.BuildingBlock(
    smiles='O=CCC=O',
    functional_groups=(stk.AldehydeFactory(), ),
)

Changing the Bonder and Deleter Atoms

You want to create a building block which has Aldehyde functional groups. You want the carbon atom to be the bonder atom and the hydrogen atom to be the deleter atom.

import stk

aldehyde_factory = stk.AldehydeFactory(
    # The index of the carbon atom in the functional
    # group string (see docstring) is 1.
    bonders=(1, ),
    # The index of the hydrogen atom in the functional
    # group string (see docstring) is 3.
    deleters=(3, ),
)
building_block = stk.BuildingBlock(
    smiles='O=CCC=O',
    functional_groups=(aldehyde_factory, ),
)

See also

GenericFunctionalGroup

Defines bonders and deleters.

Methods

get_functional_groups(molecule)

Yield functional groups in molecule.

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

Initialize a AldehydeFactory 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.