stk.ThiolFactory

class stk.ThiolFactory(bonders=(1,), deleters=(2,), placers=None)[source]

Bases: FunctionalGroupFactory

Creates Thiol instances.

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

Examples

Creating Functional Groups with the Factory

You want to create a building block which has Thiol functional groups. You want the sulfur atom in those functional groups to be the bonder atom, and the hydrogen atom to be the deleter atom.

import stk

building_block = stk.BuildingBlock(
    smiles='SCCCCS',
    functional_groups=(stk.ThiolFactory(), ),
)

Changing the Bonder and Deleter Atoms

You want to create a building block which has Thiol functional groups. You want the non-hydrogen atom bonded to the sulfur to be the bonder atom and the SH group to be deleter atoms.

import stk

thiol_factory = stk.ThiolFactory(
    # The index of the atom bonded to sulfur is 0 in the
    # functional group string (see docstring).
    bonders=(0, ),
    # The indices of the sulfur and hydrogen atoms in the
    # functional group string (see docstring) is 1 and 2,
    # respectively.
    deleters=(1, 2),
)
building_block = stk.BuildingBlock(
    smiles='SCCCCS',
    functional_groups=(thiol_factory, ),
)