MoleculeNamer

class emmet.core.featurization.robocrys.condense.molecule.MoleculeNamer(use_online_pubchem=True, name_preference=name_sources)

Bases: object

Parameters:

• use_online_pubchem (bool)

• name_preference (tuple[str, ...])

get_name_from_molecule_graph(molecule_graph)

Gets the name of a molecule from a molecule graph object.

Return type:

str | None

Parameters:

molecule_graph (MoleculeGraph)

Args:

molecule_graph: A molecule graph.

Returns:

The molecule name if a match is found else None.

get_name_from_pubchem(smiles)

Tries to get the name of a molecule from the Pubchem website.

Return type:

str | None

Parameters:

smiles (str)

Args:

smiles: A SMILES string.

Returns:

The molecule name if a match is found else None.

static molecule_graph_to_smiles(molecule_graph)

Converts a molecule graph to SMILES string.

Return type:

str | None

Parameters:

molecule_graph (MoleculeGraph)

Args:

molecule_graph: A molecule graph.

Returns:

The SMILES representation of the molecule.