drugforge.alchemy.predict.clean_result_network

drugforge.alchemy.predict.clean_result_network(network, console=None, ddg_outlier_threshold=15)

Cleans an incoming result network JSON file from some issues that might occur. Current procedures: - removes edges that have DG==0.0, this happens when there is inconsistent stereo annotation in input ligands such that after stereo enumeration there are duplicate ligands. - cleans imbalanced complex/solvent legs, e.g. when some have failed or when stereo expansion was done unintentionally. Averages duplicate legs to come to a single value. - removes edges that have erroneously large DDGs (anything absolute above ddg_outlier_threshold in kcal/mol)

returns the loaded FreeEnergyCalculationNetwork.