Currently biotite.structure.connect_via_distances only returns the atom connectivity of a given molecule, i.e. all bonds are BondType.Any. However, this method allows to estimate proper bond orders from atom connectivity, which could be used to make connect_via_distances() actual bond types.
- Implement the linked algorithm as new function
- Make
connect_via_distances() (by default) use this function
Currently
biotite.structure.connect_via_distancesonly returns the atom connectivity of a given molecule, i.e. all bonds areBondType.Any. However, this method allows to estimate proper bond orders from atom connectivity, which could be used to makeconnect_via_distances()actual bond types.max_resultsparameter to limit run time (e.g. in contrast to the RDKit implementation (DetermineBondscauses a hard freeze for certainChem.Molinputs rdkit/rdkit#7922))connect_via_distances()(by default) use this function