reward package¶

Submodules¶

reward.IPE_reward module¶

class reward.IPE_reward.IPE_reward¶

Bases: reward.reward.Reward

calc_reward_from_objective_values(conf)¶

get_objective_functions()¶

reward.Jscore_reward module¶

Refer to https://arxiv.org/abs/1710.00616 for Jscore

reward.Jscore_reward.calc_reward_from_objective_values(values, conf)¶

reward.Jscore_reward.get_objective_functions(conf)¶

reward.Vina_reward module¶

class reward.Vina_reward.Vina_reward¶

Bases: reward.reward.Reward

calc_reward_from_objective_values(conf)¶

get_objective_functions()¶

reward.bace1_reward module¶

reward.bace1_reward.calc_reward_from_objective_values(values, conf)¶

reward.bace1_reward.get_objective_functions(conf)¶

reward.dscore_reward module¶

class reward.dscore_reward.Dscore_reward¶

Bases: reward.reward.Reward

calc_reward_from_objective_values(conf)¶

get_objective_functions()¶

reward.dscore_reward.scale_objective_value(params, value)¶

reward.egfr_reward module¶

reward.egfr_reward.calc_reward_from_objective_values(values, conf)¶

reward.egfr_reward.get_objective_functions(conf)¶

reward.logP_reward module¶

class reward.logP_reward.LogP_reward¶

Bases: reward.reward.Reward

calc_reward_from_objective_values(conf)¶

get_objective_functions()¶

reward.reward module¶

class reward.reward.Reward¶

Bases: abc.ABC

abstract static calc_reward_from_objective_values(values: List[float], conf: dict) → float¶

abstract static get_objective_functions(conf: dict) → List[Callable[[rdkit.Chem.rdchem.Mol], float]]¶

Module contents¶