linchemin.interfaces.workflows.WorkflowOutput

class linchemin.interfaces.workflows.WorkflowOutput(routes_list: list = <factory>, descriptors: ~pandas.core.frame.DataFrame = <factory>, clustering: tuple = <factory>, clustered_descriptors: ~pandas.core.frame.DataFrame = <factory>, distance_matrix: ~pandas.core.frame.DataFrame = <factory>, tree: ~linchemin.cgu.syngraph.BipartiteSynGraph | ~linchemin.cgu.syngraph.MonopartiteReacSynGraph | ~linchemin.cgu.syngraph.MonopartiteMolSynGraph | None = None, reaction_strings: list = <factory>, log: dict = <factory>)

Class to store the outcome of the ‘process_routes’ function.

routes_list: a list of routes as instances of a SynGraph subclass

descriptors: a pandas DataFrame containing the routes ids and the computed descriptors (returned only if

the ‘compute_descriptors’ functionality is activated)

clustering: a tuple with the output of the cluster algorithm and the Silhouette score (returned only if

the ‘clustering’ or the ‘clustering_and_d_matrix’ functionalities are activated)

clustered_descriptors: a pandas DataFrame containing the routes ids, the cluster labels and few descriptors

(returned only if the ‘clustering’ or the ‘clustering_and_d_matrix’ functionalities are activated)

distance_matrix: a pandas DataFrame containing the GED distance matrix (returned only if the

‘distance_matrix’ or the ‘clustering_and_d_matrix’ functionalities are activated)

tree: an instances of a SynGraph subclass obtained from the merging of the input routes (returned only if

the ‘merging’ functionality is activated)

reaction_strings: a list of reaction strings (returned only if the ‘extracting_reactions’ functionality

is activated)

log: a dictionary containing the exceptions occurred during the process

__init__(routes_list: list = <factory>, descriptors: ~pandas.core.frame.DataFrame = <factory>, clustering: tuple = <factory>, clustered_descriptors: ~pandas.core.frame.DataFrame = <factory>, distance_matrix: ~pandas.core.frame.DataFrame = <factory>, tree: ~linchemin.cgu.syngraph.BipartiteSynGraph | ~linchemin.cgu.syngraph.MonopartiteReacSynGraph | ~linchemin.cgu.syngraph.MonopartiteMolSynGraph | None = None, reaction_strings: list = <factory>, log: dict = <factory>) → None

Methods

__init__([routes_list, descriptors, ...])

Attributes

tree
routes_list
descriptors
clustering
clustered_descriptors
distance_matrix
reaction_strings
log