chemcoord.Cartesian.correct_dihedral
- Cartesian.correct_dihedral(construction_table, use_lookup=None)
Reindexe the dihedral defining atom if linear reference is used.
Uses
check_dihedral()
to obtain the problematic indices.- Parameters:
construction_table (pd.DataFrame)
use_lookup (bool) – Use a lookup variable for
get_bonds()
. The default is specified insettings['defaults']['use_lookup']
- Returns:
Appropiately renamed construction table.
- Return type:
pd.DataFrame