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Description
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
- Probably an implementation in Cython or Rust (Introducing Rust code into Biotite #688) is advisable
- Ensure that the function can be cancelled or has something like a
max_resultsparameter to limit run time (e.g. in contrast to the RDKit implementation (DetermineBondscauses a hard freeze for certainChem.Molinputs rdkit/rdkit#7922))
- Make
connect_via_distances()(by default) use this function