def test_GetResults_from_InChI_Key_fraction(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
chassis_2_smile = "[H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[H]"
outside_compound = Compound(csmile)
chassis_2 = Compound(chassis_2_smile)
state_chassis = ChemicalCompoundState([chassis_2, outside_compound],
organism=Test_organism_H)
assert state_chassis.GetResults_from_InChI_Keys(
rewarding=Basic_Rollout_Reward) == 1 / 2
def test_GetResultsForBiosensors_absent(self):
chassis_1_smile = "[H+]"
chassis_1 = Compound(chassis_1_smile)
benzoate_chassis = ChemicalCompoundState([chassis_1],
organism=detectable_cmpds_H)
retrosynthesis = benzoate_chassis.GetResults_from_InChI_Keys(
rewarding=Basic_Rollout_Reward)
biosensor = benzoate_chassis.GetResultsForBiosensors(
rewarding=Basic_Rollout_Reward)
assert retrosynthesis == -1 and biosensor == -1
def test_GetResults_from_InChI_Key_reward(self):
chassis_1_smile = "[H+]"
chassis_2_smile = "[H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[H]"
chassis_1 = Compound(chassis_1_smile)
chassis_2 = Compound(chassis_2_smile)
state_chassis = ChemicalCompoundState([chassis_1, chassis_2],
organism=Test_organism_H)
assert state_chassis.GetResults_from_InChI_Keys(
rewarding=Basic_Rollout_Reward
) == Basic_Rollout_Reward.full_state_reward
def test_GetResultsForBiosensors_present(self):
chassis_1_smile = "[H+]"
chassis_1 = Compound(chassis_1_smile)
benzoate = Compound(
InChI="InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1")
benzoate_chassis = ChemicalCompoundState([benzoate, chassis_1],
organism=detectable_cmpds_H)
retrosynthesis = benzoate_chassis.GetResults_from_InChI_Keys(
rewarding=Basic_Rollout_Reward)
biosensor = benzoate_chassis.GetResultsForBiosensors(
rewarding=Basic_Rollout_Reward)
assert retrosynthesis == 0.5 and biosensor == 2
def test_GetResults_from_InChI_Key_penalty(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound = Compound(csmile)
state = ChemicalCompoundState([compound], organism=Test_organism_H)
assert state.GetResults_from_InChI_Keys(
rewarding=Basic_Rollout_Reward) == -1