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_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