molfoundry.smiles

molfoundry.smiles(smiles, name=None, graphType=GraphType.Default, add=True)

Build a Graph from a SMILES string.

Parameters:

• smiles (str) – The SMILES string to parse, e.g. "O" for water.

• name (str | None) – Human-readable name for the resulting graph, or None to leave it unnamed.

• graphType (GraphType) – How to interpret the input – as a default graph structure or as an electron graph.

• add (bool) – When True (the default), also register the graph in the global inputGraphs collection.

Returns:

The parsed graph.

Return type:

Graph