gapModel

class mbgdml.models.gapModel(model_path, comp_ids, criteria=None)

Parameters:

• model_path (str) – Path to GAP xml file.

• comp_ids (iterable) – Model component IDs that relate entity IDs of a structure to a fragment label.

• criteria (mbgdml.descriptors.Criteria, default: None) – Initialized descriptor criteria for accepting a structure based on a descriptor and cutoff.