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
ofint
) – The indices of atoms in the functional group string, which are bonder atoms.deleters (
tuple
ofint
) – The indices of atoms in the functional group string, which are deleter atoms.placers (
tuple
ofint
, optional) – The indices of atoms in the functional group string, which are placer atoms. IfNone
, bonders will be used.
Methods
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