Changelog#

v0.2.0#

Changed:

  • For both ExplicitNetworkGenerator.generate_network_from_indices() and ExplicitNetworkGenerator.generate_network_from_names(), all components will be included as nodes in the network. If this results in a disconnected network (in the case where one or more of the components is not included in indices, or names, respectively), a warning will be raised (#122).

  • If multiple mappers are passed to a network planner, but no scorer, the first mapping from the first mapper provided will be used. This is a change from the previous behavior, which would use the first mapping from the last mapper. The current behavior is now consistent with openfe's network planning behavior (#84).

  • clustering.auxilliary_featurizer.ChargeTransformer parameter parallel renamed to n_jobs which allows for designating the maximum number of concurrently running jobs (#133).

  • For radial (star) network generation, if central_component is already in the list passed to components, a self-edge will no longer be created, and a warning is raised (#145).

  • konnektor now treats mapping scores of 1.0 as best, and 0.0 as worst. This is an inversion from the prior behavior (0.0 best, 1.0 worst) to match the behavior of the rest of the openfe ecosystem (#138).

  • Renamed RadialLigandNetworkPlanner to RadialNetworkGenerator to be consistent with the other network generator class names (#160).

  • For RedundantMinimalSpanningTreeNetworkGenerator, if the number of redundancies (n_redundancy) is larger than the number of redundant MSTs able to be generated for the network, a warning will be raised, and the resulting network will contain the most redundant MSTs able to be generated (#122).