stk.ConstructionResult
- class stk.ConstructionResult(construction_state)[source]
Bases:
object
The result of
TopologyGraph.construct()
.Initialize a
ConstructionResult
.- Parameters:
construction_state (
ConstructionState
) – The state from which the result is initialized.
Methods
Get the atom infos of the constructed molecule.
Get the atoms of the constructed molecule.
Get the bond infos of the constructed molecule.
Get the bonds of the constructed molecule.
Yield the building blocks.
Get the number of times building_block is present.
Get the position matrix of the constructed molecule.
- get_building_blocks()[source]
Yield the building blocks.
Building blocks are yielded in an order based on their position in the constructed molecule. For two topologically equivalent constructed molecules, but with different building blocks, equivalently positioned building blocks will be yielded at the same time.
- Yields:
BuildingBlock
– A building block of the topology graph.
- get_num_building_block(building_block)[source]
Get the number of times building_block is present.
- Parameters:
building_block (
BuildingBlock
) – The building block whose frequency in the constructed molecule is desired.- Returns:
The number of times building_block was used in the construction of the constructed molecule.
- Return type: