Terminal Alkyne Factory

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

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

Creates Alkyne instances.

Creates functional groups from substructures, which match the [*][C]#[C][H] functional group string.

Examples

Creating Functional Groups with the Factory

You want to create a building block which has Alkyne functional groups, but only if they are terminal. You want the non-terminal carbon atom in those functional groups to be the bonder atom, and the terminal CH group to be the deleter atoms.

import stk

building_block = stk.BuildingBlock(
    smiles='C#CCCCCC#C',
    functional_groups=(stk.TerminalAlkyneFactory(), ),
)

Changing the Bonder and Deleter Atoms

You want to create a building block which has Alkyne functional groups. You want the carbon atoms to be the bonder atoms and you don’t want any deleter atoms.

import stk

terminal_alkyne_factory = stk.TerminalAlkyneFactory(
    # The indices of the carbon atoms in the functional
    # group string (see docstring) are 1 and 2.
    bonders=(1, 2),
    deleters=(),
)
building_block = stk.BuildingBlock(
    smiles='C#CCCCCC#C',
    functional_groups=(terminal_alkyne_factory, ),
)

See also

GenericFunctionalGroup

Defines bonders and deleters.

Methods

get_functional_groups(molecule)

Yield functional groups in molecule.

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

Initialize a TerminalAlkyneFactory 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.