qcelemental_to_rdkit

qcelemental_to_rdkit(qcel_molecule, use_connectivity=True, distance_tolerance=0.1)

Convert a QCElemental molecule to an RDKit molecule.

Parameters:

qcel_moleculeqcelemental.models.Molecule

The QCElemental molecule object

use_connectivitybool

Whether to use existing connectivity information if available

distance_tolerancefloat, optional, default=0.1

Additional tolerance for bond distance cutoffs (Angstroms) in determine_connectivity()

Returns:

rdkit.Chem.Mol

RDKit molecule object