OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.toolkits.molecule_to_tagged_smiles

openff.recharge.utilities.toolkits.molecule_to_tagged_smiles(molecule: Molecule, indices: List[int]) → str

Returns a SMILES pattern whereby each atom has been tagged with a specified index

Parameters

• molecule – The molecule of interest.

• indices – The indices to associate with each atom in the molecule.

Returns

• A list of n_atom indices, whereby atoms with the same index are considered

• to be topologically symmetrical.