bbprepared.generators.XtbTorsionScanner¶

class bbprepared.generators.XtbTorsionScanner(target_torsions, output_dir, xtb_path, gfn_version=2, opt_level='normal', num_cores=1, electronic_temperature=300, solvent_model='gbsa', solvent=None, solvent_grid='normal', charge=0, num_unpaired_electrons=0, unlimited_memory=False, concerted=False)[source]¶

Bases: Generator

Generate conformers by scanning target torsions with xtb.

Methods

`generate_conformers`
`get_matched_torsions`	Get the values of the torsions for a molecule.

Parameters:

target_torsions (TorsionRange | tuple[TorsionRange])
output_dir (Path)
xtb_path (Path)
gfn_version (int)
opt_level (str)
num_cores (int)
electronic_temperature (float)
solvent_model (str)
solvent (str | None)
solvent_grid (str)
charge (int)
num_unpaired_electrons (int)
unlimited_memory (bool)
concerted (bool)

generate_conformers(molecule)[source]¶

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

get_matched_torsions(molecule)[source]¶

Get the values of the torsions for a molecule.

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