stko.molecular_utilities.update_stk_from_rdkit_conformer

stko.molecular_utilities.update_stk_from_rdkit_conformer(stk_mol, rdk_mol, conf_id)[source]

Update the structure to match conf_id of mol.

Parameters:

  • struct – The molecule whoce coordinates are to be updated.

  • mol – The rdkit molecule to use for the structure update.

  • conf_id (int) – The conformer ID of the mol to update from.

  • stk_mol (Molecule)

  • rdk_mol (Mol)

Returns:

The molecule.

Return type:

Molecule

TODO: Add to stko.