linchemin.rem.route_descriptors.descriptor_calculator¶

linchemin.rem.route_descriptors.descriptor_calculator(graph: BipartiteSynGraph | MonopartiteReacSynGraph | MonopartiteMolSynGraph, descriptor: str) → int | float | list[source]¶

To compute a route descriptor.

Parameters:¶

graph: Union[BipartiteSynGraph, MonopartiteReacSynGraph, MonopartiteMolSynGraph]: The route in SynGraph format for which the descriptor must be computed
descriptor: str: The descriptor to be computed

Returns:¶

Union[int, float, list]: The value of the selected descriptor for the input graph

Example:¶

>>> graph = json.loads(open(az_path).read())
>>> syngraph = translator('az_retro', graph[4], 'syngraph', out_data_model='bipartite')
>>> n_steps = descriptor_calculator(syngraph, 'nr_steps')