bbprepared.generators.ETKDG¶

class bbprepared.generators.ETKDG(num_confs)[source]¶

Bases: Generator

Generate conformers as stk molecules with AllChem.ETKDGv3().

Methods

generate_conformers

Parameters:: num_confs (int)

generate_conformers(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: Ensemble