cgexplore.atomistic.run_conformer_analysis

cgexplore.atomistic.run_conformer_analysis(ligand_name, molecule, ligand_dir, calculation_dir, functional_group_factories, crest_path, xtb_path)

Analyse conformers.

TODO: Move into stko.

Parameters:

• ligand_name (str)

• molecule (BuildingBlock)

• ligand_dir (Path)

• calculation_dir (Path)

• functional_group_factories (Sequence[FunctionalGroupFactory])

• crest_path (Path)

• xtb_path (Path)

Return type:

dict