Cis Protected Square Planar

class CisProtectedSquarePlanar(metals, ligands, reaction_factory=None, num_processes=1, optimizer=<stk.molecular.topology_graphs.topology_graph.optimizers.null.NullOptimizer object>)[source]

Bases: stk.molecular.topology_graphs.metal_complex.metal_complex.MetalComplex

Represents a square planar metal complex topology graph.

Metal building blocks with at least two functional groups are required for this topology graph.

Ligand building blocks with two functional groups are required for this topology graph.

When using a dict for initialization, a BuildingBlock needs to be assigned to each of the following numbers:

metals: (0, )
ligands: (0, )

See MetalComplex for more details and examples.

Methods

clone()

Return a clone.

construct()

Construct a ConstructedMolecule.

get_building_blocks()

Yield the building blocks.

get_num_building_block(building_block)

Get the number of times building_block is present.

with_building_blocks(building_block_map)

Return a clone holding different building blocks.

__init__(metals, ligands, reaction_factory=None, num_processes=1, optimizer=<stk.molecular.topology_graphs.topology_graph.optimizers.null.NullOptimizer object>)

Initialize a MetalComplex.

Parameters
clone()

Return a clone.

Return type

MetalComplex

Returns

The clone.

construct()

Construct a ConstructedMolecule.

Return type

ConstructionResult

Returns

The data describing the ConstructedMolecule.

get_building_blocks()

Yield the building blocks.

Building blocks are yielded in an order based on their position in the topology graph. For two equivalent topology graphs, but with different building blocks, equivalently positioned building blocks will be yielded at the same time.

Yields

A building block of the topology graph.

Return type

Iterator[BuildingBlock]

get_num_building_block(building_block)

Get the number of times building_block is present.

Parameters

building_block (BuildingBlock) – The building block whose frequency in the topology graph is desired.

Return type

int

Returns

The number of times building_block is present in the topology graph.

with_building_blocks(building_block_map)

Return a clone holding different building blocks.

Parameters

building_block_map (dict[BuildingBlock, BuildingBlock]) – Maps a building block in the current topology graph to the building block which should replace it in the clone. If a building block should be not replaced in the clone, it can be omitted from the map.

Return type

MetalComplex

Returns

The clone.