bbprepared.selectors.BySmartsSelector¶

class bbprepared.selectors.BySmartsSelector(smarts, selected_indices)[source]¶

Bases: Selector

Select atom ids in stk molecules by smarts string.

Methods

`select_atoms`
`yield_stepwise`

Parameters:

smarts (str)
selected_indices (tuple[int, ...])

get_atomic_positions(molecule)¶

Parameters:: molecule (BuildingBlock)
Return type:: tuple[ndarray[tuple[Any, …], dtype[float64]], …]

select_atoms(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: tuple[int, …]

yield_stepwise(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: Iterator[tuple[int, …]]