linchemin.cgu.syngraph_operations.add_reaction_to_syngraph¶

linchemin.cgu.syngraph_operations.add_reaction_to_syngraph(syngraph: SynGraph, reaction_to_add: str) → BipartiteSynGraph | MonopartiteMolSynGraph | MonopartiteReacSynGraph[source]¶

To add a chemical reaction to a SynGraph object

Parameters:¶

syngraph: Union[MonopartiteReacSynGraph, BipartiteSynGraph, MonopartiteMolSynGraph]: The SynGraph object to be modified
reaction_to_add: str: The smiles of the reaction to be added to the graph

Returns:¶

new_graph: Union[MonopartiteReacSynGraph, BipartiteSynGraph, MonopartiteMolSynGraph]: The SynGraph object with the addition of the new node and of the same type as the input graph

Raises:¶

TypeError: if the input graph is not in SynGraph format

SmilesTypeError: if the provided smiles is not a valid reaction smiles