diff --git a/pyproject.toml b/pyproject.toml index 00c3484..d6083d5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,7 +27,8 @@ drawing = [ dev = [ "black", "flake8", - "pytest" + "pytest", + "syrupy" ] [tool.pytest.ini_options] diff --git a/tests/__snapshots__/test_serialization.ambr b/tests/__snapshots__/test_serialization.ambr new file mode 100644 index 0000000..3a9bb9c --- /dev/null +++ b/tests/__snapshots__/test_serialization.ambr @@ -0,0 +1,630 @@ +# name: test_regression[10tertButyl10isopropyltridecanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-42)(7-43)(8-43)(9-43)(10-44)(11-44)(12-44)(13-45)(14-45)(15-45)(16-46)(17-46)(18-46)(19-47)(20-47)(21-48)(22-48)(23-49)(24-49)(25-50)(26-50)(27-51)(28-51)(29-52)(30-52)(31-53)(32-53)(33-54)(34-54)(35-55)(36-55)(37-56)(38-56)(39-57)(40-62)(41-47)(42-57)(43-57)(44-58)(45-58)(46-58)(47-54)(48-49)(48-50)(49-51)(50-52)(51-53)(52-55)(53-56)(54-59)(55-59)(56-60)(57-59)(58-59)(60-61)(60-62)' +# --- +# name: test_regression[14Ethyl14methylheptadecanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-42)(7-43)(8-43)(9-43)(10-44)(11-44)(12-45)(13-45)(14-46)(15-46)(16-47)(17-47)(18-48)(19-48)(20-49)(21-49)(22-50)(23-50)(24-51)(25-51)(26-52)(27-52)(28-53)(29-53)(30-54)(31-54)(32-55)(33-55)(34-56)(35-56)(36-57)(37-57)(38-58)(39-58)(40-62)(41-44)(42-55)(43-59)(44-56)(45-46)(45-47)(46-48)(47-49)(48-50)(49-51)(50-52)(51-53)(52-54)(53-57)(54-58)(55-59)(56-59)(57-59)(58-60)(60-61)(60-62)' +# --- +# name: test_regression[18Methylnonadecanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-42)(7-43)(8-43)(9-44)(10-44)(11-45)(12-45)(13-46)(14-46)(15-47)(16-47)(17-48)(18-48)(19-49)(20-49)(21-50)(22-50)(23-51)(24-51)(25-52)(26-52)(27-53)(28-53)(29-54)(30-54)(31-55)(32-55)(33-56)(34-56)(35-57)(36-57)(37-58)(38-58)(39-59)(40-62)(41-59)(42-59)(43-44)(43-45)(44-46)(45-47)(46-48)(47-49)(48-50)(49-51)(50-52)(51-53)(52-54)(53-55)(54-56)(55-57)(56-58)(57-59)(58-60)(60-61)(60-62)' +# --- +# name: test_regression[1_2_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-23)(15-16)(15-18)(16-20)(17-19)(17-21)(18-22)(19-22)(20-24)(21-23)(22-24)(23-24)' +# --- +# name: test_regression[1_3_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-16)(15-17)(16-18)(17-23)(18-24)(19-21)(19-22)(20-21)(20-23)(22-24)(23-24)' +# --- +# name: test_regression[1_3_diphenylpropane] + 'C15H16/(1-17)(2-18)(3-19)(4-20)(5-21)(6-22)(7-23)(8-24)(9-25)(10-26)(11-27)(12-27)(13-28)(14-28)(15-29)(16-29)(17-19)(17-20)(18-21)(18-22)(19-23)(20-24)(21-25)(22-26)(23-30)(24-30)(25-31)(26-31)(27-28)(27-29)(28-30)(29-31)' +# --- +# name: test_regression[1_3_methyl_phenyl_3_phenylpropane] + 'C16H18/(1-19)(2-19)(3-19)(4-20)(5-21)(6-22)(7-23)(8-24)(9-25)(10-26)(11-27)(12-28)(13-29)(14-29)(15-30)(16-30)(17-31)(18-31)(19-32)(20-21)(20-22)(21-25)(22-26)(23-24)(23-27)(24-32)(25-33)(26-33)(27-34)(28-32)(28-34)(29-30)(29-31)(30-33)(31-34)' +# --- +# name: test_regression[1_4_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-16)(15-19)(16-20)(17-18)(17-21)(18-22)(19-23)(20-24)(21-23)(22-24)(23-24)' +# --- +# name: test_regression[1_5_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-20)(16-18)(16-19)(17-21)(18-22)(19-23)(20-24)(21-23)(22-24)(23-24)' +# --- +# name: test_regression[1_6_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-18)(16-19)(16-21)(17-22)(18-23)(19-24)(20-21)(20-23)(22-24)(23-24)' +# --- +# name: test_regression[1_7_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-18)(16-19)(16-21)(17-22)(18-23)(19-23)(20-21)(20-24)(22-24)(23-24)' +# --- +# name: test_regression[1_8_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-19)(16-18)(16-20)(17-21)(18-22)(19-23)(20-23)(21-24)(22-24)(23-24)' +# --- +# name: test_regression[1_methyl_1_3_diphenylpropane] + 'C16H18/(1-19)(2-19)(3-19)(4-20)(5-21)(6-22)(7-23)(8-24)(9-25)(10-26)(11-27)(12-28)(13-29)(14-30)(15-30)(16-31)(17-31)(18-34)(19-34)(20-22)(20-23)(21-24)(21-25)(22-26)(23-27)(24-28)(25-29)(26-32)(27-32)(28-33)(29-33)(30-31)(30-32)(31-34)(33-34)' +# --- +# name: test_regression[1_methylnaphthalene] + 'C11H10/(1-11)(2-11)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-13)(12-16)(13-18)(14-15)(14-17)(15-19)(16-20)(17-20)(18-21)(19-21)(20-21)' +# --- +# name: test_regression[2 4 Dimethylbutan] + 'C6H14/(1-15)(2-15)(3-15)(4-16)(5-16)(6-16)(7-17)(8-17)(9-17)(10-18)(11-18)(12-18)(13-19)(14-20)(15-19)(16-19)(17-20)(18-20)(19-20)' +# --- +# name: test_regression[2 Chlortoluol] + 'C7H7Cl/(1-8)(2-8)(3-8)(4-9)(5-10)(6-11)(7-12)(8-13)(9-10)(9-11)(10-12)(11-13)(12-14)(13-14)(14-15)' +# --- +# name: test_regression[2-8-dimethyldecane] + 'C12H26/(1-27)(2-27)(3-27)(4-28)(5-28)(6-28)(7-29)(8-29)(9-29)(10-30)(11-30)(12-30)(13-31)(14-31)(15-32)(16-32)(17-33)(18-33)(19-34)(20-34)(21-35)(22-35)(23-36)(24-36)(25-37)(26-38)(27-34)(28-37)(29-37)(30-38)(31-32)(31-33)(32-35)(33-36)(34-38)(35-37)(36-38)' +# --- +# name: test_regression[2-aminopyridine] + 'C5H6N2/(1-7)(2-8)(3-9)(4-10)(5-12)(6-12)(7-8)(7-9)(8-10)(9-11)(10-13)(11-12)(11-13)' +# --- +# name: test_regression[2_3_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-16)(15-17)(16-18)(17-23)(18-24)(19-21)(19-23)(20-22)(20-24)(21-22)(23-24)' +# --- +# name: test_regression[2_6_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-21)(16-18)(16-22)(17-24)(18-23)(19-21)(19-23)(20-22)(20-24)(23-24)' +# --- +# name: test_regression[2_7_dimethylnaphthalene] + 'C12H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-20)(13-21)(14-22)(15-17)(15-21)(16-18)(16-22)(17-23)(18-23)(19-21)(19-24)(20-22)(20-24)(23-24)' +# --- +# name: test_regression[2_methyl_1_3_diphenylpropane] + 'C16H18/(1-19)(2-19)(3-19)(4-20)(5-21)(6-22)(7-23)(8-24)(9-25)(10-26)(11-27)(12-28)(13-29)(14-30)(15-30)(16-31)(17-31)(18-34)(19-34)(20-22)(20-23)(21-24)(21-25)(22-26)(23-27)(24-28)(25-29)(26-32)(27-32)(28-33)(29-33)(30-32)(30-34)(31-33)(31-34)' +# --- +# name: test_regression[2_methylnaphthalene] + 'C11H10/(1-11)(2-11)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-17)(10-18)(11-19)(12-13)(12-15)(13-16)(14-17)(14-19)(15-20)(16-21)(17-20)(18-19)(18-21)(20-21)' +# --- +# name: test_regression[2heptadecanoyloxy 3stearoyloxy propyl 17methyloctadecanoate] + 'C57H110O6/(1-111)(2-111)(3-111)(4-112)(5-112)(6-112)(7-113)(8-113)(9-113)(10-114)(11-114)(12-114)(13-115)(14-115)(15-116)(16-116)(17-117)(18-117)(19-118)(20-118)(21-119)(22-119)(23-120)(24-120)(25-121)(26-121)(27-122)(28-122)(29-123)(30-123)(31-124)(32-124)(33-125)(34-125)(35-126)(36-126)(37-127)(38-127)(39-128)(40-128)(41-129)(42-129)(43-130)(44-130)(45-131)(46-131)(47-132)(48-132)(49-133)(50-133)(51-134)(52-134)(53-135)(54-135)(55-136)(56-136)(57-137)(58-137)(59-138)(60-138)(61-139)(62-139)(63-140)(64-140)(65-141)(66-141)(67-142)(68-142)(69-143)(70-143)(71-144)(72-144)(73-145)(74-145)(75-146)(76-146)(77-147)(78-147)(79-148)(80-148)(81-149)(82-149)(83-150)(84-150)(85-151)(86-151)(87-152)(88-152)(89-153)(90-153)(91-154)(92-154)(93-155)(94-155)(95-156)(96-156)(97-157)(98-157)(99-158)(100-158)(101-159)(102-159)(103-160)(104-160)(105-161)(106-162)(107-162)(108-163)(109-163)(110-164)(111-115)(112-116)(113-161)(114-161)(115-117)(116-118)(117-119)(118-120)(119-121)(120-122)(121-123)(122-124)(123-125)(124-126)(125-127)(126-128)(127-129)(128-130)(129-131)(130-136)(131-134)(132-133)(132-135)(133-137)(134-138)(135-139)(136-140)(137-141)(138-142)(139-143)(140-144)(141-145)(142-146)(143-147)(144-148)(145-149)(146-150)(147-151)(148-152)(149-153)(150-154)(151-155)(152-156)(153-157)(154-158)(155-159)(156-160)(157-161)(158-165)(159-166)(160-167)(162-164)(162-171)(163-164)(163-172)(164-173)(165-168)(165-171)(166-169)(166-172)(167-170)(167-173)' +# --- +# name: test_regression[2palmitoyloxy3 14,15,16-trimethylheptadecanoyloxy propyl stearate] + 'C57H110O6/(1-111)(2-111)(3-111)(4-112)(5-112)(6-112)(7-113)(8-113)(9-113)(10-114)(11-114)(12-114)(13-115)(14-115)(15-115)(16-116)(17-116)(18-116)(19-117)(20-117)(21-118)(22-118)(23-119)(24-119)(25-120)(26-120)(27-121)(28-121)(29-122)(30-122)(31-123)(32-123)(33-124)(34-124)(35-125)(36-125)(37-126)(38-126)(39-127)(40-127)(41-128)(42-128)(43-129)(44-129)(45-130)(46-130)(47-131)(48-131)(49-132)(50-132)(51-133)(52-133)(53-134)(54-134)(55-135)(56-135)(57-136)(58-136)(59-137)(60-137)(61-138)(62-138)(63-139)(64-139)(65-140)(66-140)(67-141)(68-141)(69-142)(70-142)(71-143)(72-143)(73-144)(74-144)(75-145)(76-145)(77-146)(78-146)(79-147)(80-147)(81-148)(82-148)(83-149)(84-149)(85-150)(86-150)(87-151)(88-151)(89-152)(90-152)(91-153)(92-153)(93-154)(94-154)(95-155)(96-155)(97-156)(98-156)(99-157)(100-157)(101-158)(102-158)(103-159)(104-160)(105-161)(106-162)(107-162)(108-163)(109-163)(110-164)(111-117)(112-118)(113-159)(114-159)(115-160)(116-161)(117-119)(118-120)(119-121)(120-122)(121-123)(122-124)(123-125)(124-126)(125-127)(126-128)(127-129)(128-130)(129-131)(130-133)(131-132)(132-134)(133-137)(134-136)(135-138)(135-139)(136-140)(137-142)(138-141)(139-143)(140-144)(141-145)(142-146)(143-147)(144-148)(145-149)(146-150)(147-151)(148-152)(149-153)(150-154)(151-155)(152-156)(153-157)(154-158)(155-160)(156-165)(157-166)(158-167)(159-161)(160-161)(162-164)(162-171)(163-164)(163-172)(164-173)(165-168)(165-171)(166-169)(166-172)(167-170)(167-173)' +# --- +# name: test_regression[3 Chlortoluol] + 'C7H7Cl/(1-8)(2-8)(3-8)(4-9)(5-10)(6-11)(7-12)(8-13)(9-10)(9-11)(10-13)(11-14)(12-13)(12-14)(14-15)' +# --- +# name: test_regression[3 Methylpentan] + 'C6H14/(1-15)(2-15)(3-15)(4-16)(5-16)(6-16)(7-17)(8-17)(9-17)(10-18)(11-18)(12-19)(13-19)(14-20)(15-18)(16-19)(17-20)(18-20)(19-20)' +# --- +# name: test_regression[3,7,11,15 tetramethylhexadecanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-42)(7-43)(8-43)(9-43)(10-44)(11-44)(12-44)(13-45)(14-45)(15-45)(16-46)(17-46)(18-47)(19-47)(20-48)(21-48)(22-49)(23-49)(24-50)(25-50)(26-51)(27-51)(28-52)(29-52)(30-53)(31-53)(32-54)(33-54)(34-55)(35-55)(36-56)(37-57)(38-58)(39-59)(40-62)(41-56)(42-56)(43-57)(44-58)(45-59)(46-49)(46-50)(47-51)(47-52)(48-53)(48-54)(49-56)(50-57)(51-57)(52-58)(53-58)(54-59)(55-59)(55-60)(60-61)(60-62)' +# --- +# name: test_regression[4 Chlortoluol] + 'C7H7Cl/(1-8)(2-8)(3-8)(4-9)(5-10)(6-11)(7-12)(8-13)(9-11)(9-13)(10-12)(10-13)(11-14)(12-14)(14-15)' +# --- +# name: test_regression[5tertButyl4isobutyl5isopropyl4methyloctanoic acid] + 'C20H39O2/(1-40)(2-40)(3-40)(4-41)(5-41)(6-41)(7-42)(8-42)(9-42)(10-43)(11-43)(12-43)(13-44)(14-44)(15-44)(16-45)(17-45)(18-45)(19-46)(20-46)(21-46)(22-47)(23-47)(24-47)(25-48)(26-48)(27-48)(28-49)(29-49)(30-50)(31-50)(32-51)(33-51)(34-52)(35-52)(36-53)(37-53)(38-55)(39-61)(40-49)(41-54)(42-54)(43-55)(44-55)(45-56)(46-56)(47-56)(48-57)(49-51)(50-53)(50-57)(51-58)(52-54)(52-57)(53-59)(55-58)(56-58)(57-58)(59-60)(59-61)' +# --- +# name: test_regression[6,15Dimethyloctadecanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-42)(7-43)(8-43)(9-43)(10-44)(11-44)(12-45)(13-45)(14-46)(15-46)(16-47)(17-47)(18-48)(19-48)(20-49)(21-49)(22-50)(23-50)(24-51)(25-51)(26-52)(27-52)(28-53)(29-53)(30-54)(31-54)(32-55)(33-55)(34-56)(35-56)(36-57)(37-57)(38-58)(39-59)(40-62)(41-44)(42-58)(43-59)(44-53)(45-46)(45-47)(46-48)(47-49)(48-50)(49-54)(50-55)(51-52)(51-56)(52-57)(53-58)(54-58)(55-59)(56-59)(57-60)(60-61)(60-62)' +# --- +# name: test_regression[9Z,12Z,26Z 35 methylheptatriaconta9,12,26trienoic acid] + 'C38H70O2/(1-71)(2-71)(3-71)(4-72)(5-72)(6-72)(7-73)(8-74)(9-75)(10-76)(11-77)(12-78)(13-79)(14-79)(15-80)(16-80)(17-81)(18-81)(19-82)(20-82)(21-83)(22-83)(23-84)(24-84)(25-85)(26-85)(27-86)(28-86)(29-87)(30-87)(31-88)(32-88)(33-89)(34-89)(35-90)(36-90)(37-91)(38-91)(39-92)(40-92)(41-93)(42-93)(43-94)(44-94)(45-95)(46-95)(47-96)(48-96)(49-97)(50-97)(51-98)(52-98)(53-99)(54-99)(55-100)(56-100)(57-101)(58-101)(59-102)(60-102)(61-103)(62-103)(63-104)(64-104)(65-105)(66-105)(67-106)(68-106)(69-107)(70-110)(71-104)(72-107)(73-75)(73-79)(74-76)(74-79)(75-80)(76-81)(77-78)(77-82)(78-83)(80-84)(81-85)(82-86)(83-87)(84-88)(85-91)(86-89)(87-90)(88-92)(89-93)(90-98)(91-99)(92-94)(93-95)(94-96)(95-97)(96-97)(98-100)(99-101)(100-102)(101-103)(102-105)(103-106)(104-107)(105-107)(106-108)(108-109)(108-110)' +# --- +# name: test_regression[9Z,12Z,36E octatriaconta9,12,36trienoic acid] + 'C38H70O2/(1-71)(2-71)(3-71)(4-72)(5-73)(6-74)(7-75)(8-76)(9-77)(10-78)(11-78)(12-79)(13-79)(14-80)(15-80)(16-81)(17-81)(18-82)(19-82)(20-83)(21-83)(22-84)(23-84)(24-85)(25-85)(26-86)(27-86)(28-87)(29-87)(30-88)(31-88)(32-89)(33-89)(34-90)(35-90)(36-91)(37-91)(38-92)(39-92)(40-93)(41-93)(42-94)(43-94)(44-95)(45-95)(46-96)(47-96)(48-97)(49-97)(50-98)(51-98)(52-99)(53-99)(54-100)(55-100)(56-101)(57-101)(58-102)(59-102)(60-103)(61-103)(62-104)(63-104)(64-105)(65-105)(66-106)(67-106)(68-107)(69-107)(70-110)(71-72)(72-75)(73-76)(73-78)(74-77)(74-78)(75-79)(76-80)(77-81)(79-82)(80-83)(81-84)(82-85)(83-86)(84-87)(85-88)(86-89)(87-104)(88-90)(89-91)(90-92)(91-93)(92-94)(93-95)(94-96)(95-97)(96-98)(97-99)(98-100)(99-101)(100-102)(101-103)(102-103)(104-105)(105-106)(106-107)(107-108)(108-109)(108-110)' +# --- +# name: test_regression[B12H10CO2] + 'C2H10B12O2/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-13)(11-14)(11-15)(11-21)(12-13)(12-16)(12-17)(12-21)(13-15)(13-17)(13-22)(14-15)(14-18)(14-19)(14-21)(15-19)(15-22)(16-17)(16-18)(16-20)(16-21)(17-20)(17-22)(18-19)(18-20)(18-21)(19-20)(19-22)(20-22)(21-23)(22-24)(23-25)(24-26)' +# --- +# name: test_regression[B5H11] + 'B5H11/(1-12)(2-12)(3-13)(4-13)(5-14)(6-15)(7-16)(8-16)(9-12)(9-14)(10-13)(10-15)(11-14)(11-15)(12-14)(12-16)(13-15)(13-16)(14-15)(14-16)(15-16)' +# --- +# name: test_regression[B5H9] + 'B5H9/(1-10)(2-11)(3-12)(4-13)(5-14)(6-10)(6-11)(7-10)(7-12)(8-11)(8-13)(9-12)(9-13)(10-11)(10-12)(10-14)(11-13)(11-14)(12-13)(12-14)(13-14)' +# --- +# name: test_regression[B8Cl8] + 'B8Cl8/(1-2)(1-5)(1-6)(1-7)(1-9)(2-5)(2-6)(2-8)(2-10)(3-4)(3-5)(3-7)(3-8)(3-11)(4-6)(4-7)(4-8)(4-12)(5-7)(5-8)(5-13)(6-7)(6-8)(6-14)(7-15)(8-16)' +# --- +# name: test_regression[BF3] + 'BF3/(1-2)(1-3)(1-4)' +# --- +# name: test_regression[BeCl2] + 'BeCl2/(1-2)(1-3)' +# --- +# name: test_regression[Bicyclo[5.1.0]octa-1(7)-ene-8-one] + 'C8H10O/(1-11)(2-11)(3-12)(4-12)(5-13)(6-13)(7-14)(8-14)(9-15)(10-15)(11-12)(11-13)(12-14)(13-15)(14-16)(15-17)(16-17)(16-18)(17-18)(18-19)' +# --- +# name: test_regression[C12_H24_Cl2_N6_Zn_in_C2_c] + 'C12H24Cl2N6Zn/(1-25)(2-25)(3-25)(4-26)(5-26)(6-26)(7-27)(8-27)(9-27)(10-28)(11-28)(12-28)(13-29)(14-29)(15-30)(16-30)(17-31)(18-31)(19-32)(20-32)(21-33)(22-33)(23-34)(24-34)(25-37)(26-38)(27-39)(28-40)(29-30)(29-37)(30-38)(31-32)(31-39)(32-40)(33-34)(33-41)(34-42)(35-37)(35-38)(35-41)(36-39)(36-40)(36-42)(41-45)(42-45)(43-45)(44-45)' +# --- +# name: test_regression[C14_H16_Cl2_N4_Zn_in_P2_1_c] + 'C14H16Cl2N4Zn/(1-17)(2-18)(3-19)(4-20)(5-21)(6-23)(7-23)(8-23)(9-24)(10-24)(11-24)(12-25)(13-26)(14-26)(15-27)(16-27)(17-18)(17-21)(18-22)(19-20)(19-22)(20-25)(21-28)(22-29)(23-31)(24-32)(25-33)(26-27)(26-31)(27-32)(28-29)(28-34)(29-33)(30-31)(30-32)(30-34)(33-37)(34-37)(35-37)(36-37)' +# --- +# name: test_regression[C14_H18_Cl2_N4_Zn_in_P2_1_c] + 'C14H18Cl2N4Zn/(1-19)(2-20)(3-21)(4-22)(5-23)(6-25)(7-25)(8-25)(9-26)(10-26)(11-26)(12-27)(13-27)(14-27)(15-28)(16-28)(17-28)(18-29)(19-20)(19-23)(20-24)(21-22)(21-24)(22-29)(23-30)(24-31)(25-33)(26-33)(27-34)(28-34)(29-35)(30-31)(30-36)(31-35)(32-33)(32-34)(32-36)(35-39)(36-39)(37-39)(38-39)' +# --- +# name: test_regression[C15_H18_Cl2_N4_Zn_in_P2_1_n] + 'C15H18Cl2N4Zn/(1-19)(2-20)(3-21)(4-22)(5-23)(6-24)(7-24)(8-26)(9-26)(10-26)(11-27)(12-27)(13-27)(14-28)(15-29)(16-29)(17-30)(18-30)(19-20)(19-23)(20-25)(21-22)(21-25)(22-28)(23-31)(24-29)(24-30)(25-32)(26-34)(27-35)(28-36)(29-34)(30-35)(31-32)(31-37)(32-36)(33-34)(33-35)(33-37)(36-40)(37-40)(38-40)(39-40)' +# --- +# name: test_regression[C16_H20_N4O_Zn_Cl2_in_P2_1_n] + 'C16H20Cl2N4OZn/(1-21)(2-22)(3-23)(4-24)(5-25)(6-27)(7-27)(8-27)(9-28)(10-28)(11-28)(12-29)(13-30)(14-30)(15-31)(16-31)(17-35)(18-35)(19-36)(20-36)(21-22)(21-25)(22-26)(23-24)(23-26)(24-29)(25-32)(26-33)(27-37)(28-37)(29-39)(30-35)(30-38)(31-36)(31-38)(32-33)(32-40)(33-39)(34-37)(34-38)(34-40)(35-41)(36-41)(39-44)(40-44)(42-44)(43-44)' +# --- +# name: test_regression[C16_H22_N4_O6_S2_Zn_in_P2_1_c] + 'C16H22N4O6S2Zn/(1-23)(2-24)(3-25)(4-26)(5-27)(6-29)(7-29)(8-29)(9-30)(10-30)(11-30)(12-31)(13-32)(14-32)(15-33)(16-33)(17-37)(18-37)(19-37)(20-38)(21-38)(22-38)(23-24)(23-27)(24-28)(25-26)(25-28)(26-31)(27-34)(28-35)(29-39)(30-40)(31-41)(32-33)(32-39)(33-40)(34-35)(34-42)(35-41)(36-39)(36-40)(36-42)(37-49)(38-50)(41-51)(42-51)(43-49)(44-49)(45-50)(46-50)(47-49)(47-51)(48-50)(48-51)' +# --- +# name: test_regression[C16_H30_N6_O4_Zn_in_P-1] + 'C16H30N6O4Zn/(1-31)(2-31)(3-31)(4-32)(5-32)(6-32)(7-33)(8-33)(9-33)(10-34)(11-34)(12-34)(13-35)(14-35)(15-35)(16-36)(17-36)(18-36)(19-37)(20-37)(21-38)(22-38)(23-39)(24-39)(25-40)(26-40)(27-41)(28-41)(29-42)(30-42)(31-45)(32-46)(33-47)(34-48)(35-49)(36-50)(37-38)(37-47)(38-48)(39-40)(39-49)(40-50)(41-42)(41-51)(42-52)(43-47)(43-48)(43-51)(44-49)(44-50)(44-52)(45-53)(45-55)(46-54)(46-56)(51-57)(52-57)(55-57)(56-57)' +# --- +# name: test_regression[C18_H22_Cl2_N4_O2_Zn_in_P2_1_c] + 'C18H22Cl2N4O2Zn/(1-23)(2-24)(3-25)(4-26)(5-27)(6-29)(7-30)(8-30)(9-31)(10-31)(11-32)(12-32)(13-33)(14-33)(15-37)(16-37)(17-38)(18-38)(19-39)(20-39)(21-40)(22-40)(23-24)(23-27)(24-28)(25-26)(25-28)(26-29)(27-34)(28-35)(29-43)(30-37)(30-41)(31-38)(31-41)(32-39)(32-42)(33-40)(33-42)(34-35)(34-44)(35-43)(36-41)(36-42)(36-44)(37-45)(38-45)(39-46)(40-46)(43-49)(44-49)(47-49)(48-49)' +# --- +# name: test_regression[C18_H22_N4_O4_Zn_in_P-1] + 'C18H22N4O4Zn/(1-23)(2-23)(3-23)(4-24)(5-24)(6-24)(7-25)(8-26)(9-27)(10-28)(11-29)(12-31)(13-31)(14-31)(15-32)(16-32)(17-32)(18-33)(19-34)(20-34)(21-35)(22-35)(23-39)(24-40)(25-26)(25-29)(26-30)(27-28)(27-30)(28-33)(29-36)(30-37)(31-41)(32-42)(33-43)(34-35)(34-41)(35-42)(36-37)(36-44)(37-43)(38-41)(38-42)(38-44)(39-45)(39-46)(40-47)(40-48)(43-49)(44-49)(45-49)(46-49)(47-49)(48-49)' +# --- +# name: test_regression[C18_H24_N4_O4_Zn_in_P2_1_c] + 'C18H24N4O4Zn/(1-25)(2-25)(3-25)(4-26)(5-26)(6-26)(7-27)(8-28)(9-29)(10-30)(11-31)(12-33)(13-33)(14-33)(15-34)(16-34)(17-34)(18-35)(19-35)(20-35)(21-36)(22-36)(23-36)(24-37)(25-41)(26-42)(27-28)(27-31)(28-32)(29-30)(29-32)(30-37)(31-38)(32-39)(33-43)(34-43)(35-44)(36-44)(37-45)(38-39)(38-46)(39-45)(40-43)(40-44)(40-46)(41-47)(41-49)(42-48)(42-50)(45-51)(46-51)(49-51)(50-51)' +# --- +# name: test_regression[C18_H26_N4_Zn_Cl2_in_P2_1_2_1_2_1] + 'C18H26Cl2N4Zn/(1-27)(2-27)(3-27)(4-28)(5-28)(6-28)(7-29)(8-29)(9-29)(10-30)(11-30)(12-30)(13-31)(14-32)(15-33)(16-34)(17-35)(18-37)(19-38)(20-38)(21-39)(22-39)(23-40)(24-40)(25-41)(26-41)(27-38)(28-39)(29-40)(30-41)(31-32)(31-35)(32-36)(33-34)(33-36)(34-37)(35-42)(36-43)(37-47)(38-45)(39-45)(40-46)(41-46)(42-43)(42-48)(43-47)(44-45)(44-46)(44-48)(47-51)(48-51)(49-51)(50-51)' +# --- +# name: test_regression[C19_H24_N4_O4_Zn_0_13_H2O_in_P2_1_n] + 'C19H24N4O5Zn/(1-25)(2-25)(3-25)(4-26)(5-26)(6-26)(7-27)(8-28)(9-29)(10-30)(11-31)(12-32)(13-32)(14-34)(15-34)(16-34)(17-35)(18-35)(19-35)(20-36)(21-37)(22-37)(23-38)(24-38)(25-42)(26-43)(27-28)(27-31)(28-33)(29-30)(29-33)(30-36)(31-39)(32-37)(32-38)(33-40)(34-44)(35-45)(36-46)(37-44)(38-45)(39-40)(39-47)(40-46)(41-44)(41-45)(41-47)(42-49)(42-50)(43-51)(43-52)(46-53)(47-53)(49-53)(50-53)(51-53)(52-53)' +# --- +# name: test_regression[C20_H26_N4_O5_Zn_0_27_H2O_in_P2_1_n] + 'C20H26N4O6Zn/(1-27)(2-27)(3-27)(4-28)(5-28)(6-28)(7-29)(8-30)(9-31)(10-32)(11-33)(12-35)(13-35)(14-35)(15-36)(16-36)(17-36)(18-37)(19-38)(20-38)(21-39)(22-39)(23-43)(24-43)(25-44)(26-44)(27-45)(28-46)(29-30)(29-33)(30-34)(31-32)(31-34)(32-37)(33-40)(34-41)(35-47)(36-47)(37-49)(38-43)(38-48)(39-44)(39-48)(40-41)(40-50)(41-49)(42-47)(42-48)(42-50)(43-54)(44-54)(45-52)(45-55)(46-53)(46-56)(49-57)(50-57)(55-57)(56-57)' +# --- +# name: test_regression[C21_H42_Cl_N10_Zn_Cl_in_P21_c] + 'C21H42Cl2N10Zn/(1-43)(2-43)(3-43)(4-44)(5-44)(6-44)(7-45)(8-45)(9-45)(10-46)(11-46)(12-46)(13-47)(14-47)(15-47)(16-48)(17-48)(18-48)(19-49)(20-49)(21-50)(22-50)(23-51)(24-51)(25-52)(26-52)(27-53)(28-53)(29-54)(30-54)(31-55)(32-55)(33-56)(34-56)(35-57)(36-57)(37-58)(38-58)(39-59)(40-59)(41-60)(42-60)(43-64)(44-65)(45-66)(46-67)(47-68)(48-69)(49-50)(49-64)(50-65)(51-52)(51-66)(52-67)(53-54)(53-68)(54-69)(55-58)(55-70)(56-59)(56-71)(57-60)(57-72)(58-73)(59-73)(60-73)(61-64)(61-65)(61-70)(62-66)(62-67)(62-71)(63-68)(63-69)(63-72)(70-76)(71-76)(72-76)(73-76)(75-76)' +# --- +# name: test_regression[C21_H48_Cl_N10_Zn_S_O3_C_F3_in_P2_1_n] + 'C22H48ClF3N10O3SZn/(1-49)(2-49)(3-49)(4-50)(5-50)(6-50)(7-51)(8-51)(9-51)(10-52)(11-52)(12-52)(13-53)(14-53)(15-53)(16-54)(17-54)(18-54)(19-55)(20-55)(21-55)(22-56)(23-56)(24-56)(25-57)(26-57)(27-57)(28-58)(29-58)(30-58)(31-59)(32-59)(33-59)(34-60)(35-60)(36-60)(37-61)(38-61)(39-62)(40-62)(41-63)(42-63)(43-64)(44-64)(45-65)(46-65)(47-66)(48-66)(49-71)(50-71)(51-72)(52-72)(53-73)(54-73)(55-74)(56-74)(57-75)(58-75)(59-76)(60-76)(61-64)(61-77)(62-65)(62-78)(63-66)(63-79)(64-80)(65-80)(66-80)(67-71)(67-72)(67-77)(68-73)(68-74)(68-78)(69-75)(69-76)(69-79)(70-84)(70-85)(70-86)(70-87)(77-89)(78-89)(79-89)(80-89)(81-87)(82-87)(83-87)(88-89)' +# --- +# name: test_regression[C22_H28_N4_O6_Zn_in_P2_1_n] + 'C22H28N4O6Zn/(1-29)(2-29)(3-29)(4-30)(5-30)(6-30)(7-31)(8-32)(9-33)(10-34)(11-35)(12-37)(13-38)(14-38)(15-39)(16-39)(17-40)(18-40)(19-41)(20-41)(21-45)(22-45)(23-46)(24-46)(25-47)(26-47)(27-48)(28-48)(29-49)(30-50)(31-32)(31-35)(32-36)(33-34)(33-36)(34-37)(35-42)(36-43)(37-53)(38-45)(38-51)(39-46)(39-51)(40-47)(40-52)(41-48)(41-52)(42-43)(42-54)(43-53)(44-51)(44-52)(44-54)(45-56)(46-56)(47-57)(48-57)(49-55)(49-58)(50-59)(50-60)(53-61)(54-61)(58-61)(59-61)(60-61)' +# --- +# name: test_regression[C24_H48_N12_Zn_C_F3_S_O3_2_in_P-1] + 'C26H48F6N12O6S2Zn/(1-49)(2-49)(3-49)(4-50)(5-50)(6-50)(7-51)(8-51)(9-51)(10-52)(11-52)(12-52)(13-53)(14-53)(15-53)(16-54)(17-54)(18-54)(19-55)(20-55)(21-55)(22-56)(23-56)(24-56)(25-57)(26-57)(27-58)(28-58)(29-59)(30-59)(31-60)(32-60)(33-61)(34-61)(35-62)(36-62)(37-63)(38-63)(39-64)(40-64)(41-65)(42-65)(43-66)(44-66)(45-67)(46-67)(47-68)(48-68)(49-75)(50-76)(51-77)(52-78)(53-79)(54-80)(55-81)(56-82)(57-58)(57-75)(58-76)(59-60)(59-77)(60-78)(61-62)(61-79)(62-80)(63-64)(63-81)(64-82)(65-66)(65-83)(66-84)(67-68)(67-85)(68-86)(69-75)(69-76)(69-83)(70-77)(70-78)(70-84)(71-79)(71-80)(71-85)(72-81)(72-82)(72-86)(73-93)(73-94)(73-95)(73-99)(74-96)(74-97)(74-98)(74-100)(83-101)(84-101)(85-101)(86-101)(87-99)(88-99)(89-99)(90-100)(91-100)(92-100)' +# --- +# name: test_regression[C28_H32_N8_Zn_B_F4_2_H2O_in_P21_c] + 'C28H32B2F8N8OZn/(1-35)(2-36)(3-37)(4-38)(5-39)(6-40)(7-41)(8-42)(9-43)(10-44)(11-47)(12-47)(13-47)(14-48)(15-48)(16-48)(17-49)(18-49)(19-49)(20-50)(21-50)(22-50)(23-51)(24-52)(25-53)(26-53)(27-54)(28-54)(29-55)(30-55)(31-56)(32-56)(33-72)(33-73)(33-74)(33-75)(34-76)(34-77)(34-78)(34-79)(35-37)(35-43)(36-38)(36-44)(37-45)(38-46)(39-41)(39-45)(40-42)(40-46)(41-51)(42-52)(43-57)(44-58)(45-59)(46-60)(47-63)(48-64)(49-65)(50-66)(51-67)(52-68)(53-54)(53-63)(54-64)(55-56)(55-65)(56-66)(57-59)(57-69)(58-60)(58-70)(59-67)(60-68)(61-63)(61-64)(61-69)(62-65)(62-66)(62-70)(67-80)(68-80)(69-80)(70-80)(79-80)' +# --- +# name: test_regression[C28_H36_N8_Zn_C_F3_S_O3_2_C4_H8_O_in_Pca21] + 'C68H88F12N16O14S4Zn2/(1-89)(2-90)(3-91)(4-92)(5-93)(6-94)(7-95)(8-96)(9-97)(10-98)(11-99)(12-100)(13-101)(14-102)(15-103)(16-104)(17-105)(18-106)(19-108)(20-107)(21-109)(22-109)(23-110)(24-110)(25-111)(26-111)(27-112)(28-112)(29-117)(30-117)(31-117)(32-118)(33-118)(34-118)(35-119)(36-119)(37-119)(38-120)(39-120)(40-120)(41-121)(42-121)(43-121)(44-122)(45-122)(46-122)(47-123)(48-123)(49-123)(50-124)(51-124)(52-124)(53-125)(54-125)(55-125)(56-126)(57-126)(58-126)(59-127)(60-127)(61-127)(62-128)(63-128)(64-128)(65-129)(66-129)(67-129)(68-130)(69-130)(70-130)(71-131)(72-131)(73-131)(74-132)(75-132)(76-132)(77-133)(78-134)(79-135)(80-136)(81-149)(82-149)(83-150)(84-150)(85-151)(86-151)(87-152)(88-152)(89-93)(89-105)(90-94)(90-106)(91-95)(91-108)(92-96)(92-107)(93-113)(94-114)(95-116)(96-115)(97-101)(97-113)(98-102)(98-114)(99-103)(99-115)(100-104)(100-116)(101-133)(102-134)(103-135)(104-136)(105-137)(106-138)(107-140)(108-139)(109-110)(109-149)(110-150)(111-112)(111-151)(112-152)(113-141)(114-142)(115-143)(116-144)(117-157)(118-157)(119-158)(120-158)(121-159)(122-159)(123-160)(124-160)(125-161)(126-161)(127-162)(128-162)(129-163)(130-163)(131-164)(132-164)(133-165)(134-166)(135-167)(136-168)(137-141)(137-169)(138-142)(138-170)(139-144)(139-171)(140-143)(140-172)(141-165)(142-166)(143-167)(144-168)(145-157)(145-158)(145-169)(146-159)(146-160)(146-170)(147-161)(147-162)(147-171)(148-163)(148-164)(148-172)(149-173)(150-173)(151-174)(152-174)(153-187)(153-188)(153-189)(153-199)(154-190)(154-191)(154-192)(154-200)(155-193)(155-194)(155-195)(155-201)(156-196)(156-197)(156-198)(156-202)(165-203)(166-203)(167-204)(168-204)(169-203)(170-203)(171-204)(172-204)(175-199)(176-199)(177-199)(178-200)(179-200)(180-200)(181-201)(182-201)(183-201)(184-202)(185-202)(186-202)' +# --- +# name: test_regression[C36_H72_Cl4_N14_Zn2_0_5_CH3CN_2_5_Et2O_in_P-1] + 'C74H147Cl8N29Zn4/(1-148)(2-148)(3-148)(4-149)(5-150)(6-151)(7-152)(8-154)(9-153)(10-155)(11-156)(12-161)(13-161)(14-161)(15-162)(16-162)(17-162)(18-163)(19-163)(20-163)(21-164)(22-164)(23-164)(24-165)(25-165)(26-165)(27-166)(28-166)(29-166)(30-167)(31-167)(32-167)(33-168)(34-168)(35-168)(36-169)(37-169)(38-169)(39-170)(40-170)(41-170)(42-171)(43-171)(44-171)(45-172)(46-172)(47-172)(48-173)(49-173)(50-173)(51-174)(52-174)(53-174)(54-175)(55-175)(56-175)(57-176)(58-176)(59-176)(60-177)(61-177)(62-177)(63-178)(64-178)(65-178)(66-179)(67-179)(68-179)(69-180)(70-180)(71-180)(72-181)(73-181)(74-181)(75-182)(76-182)(77-182)(78-183)(79-183)(80-183)(81-184)(82-184)(83-184)(84-185)(85-185)(86-185)(87-186)(88-186)(89-186)(90-187)(91-187)(92-187)(93-188)(94-188)(95-188)(96-189)(97-189)(98-189)(99-190)(100-190)(101-190)(102-191)(103-191)(104-191)(105-192)(106-192)(107-192)(108-194)(109-194)(110-195)(111-195)(112-196)(113-196)(114-197)(115-197)(116-198)(117-198)(118-199)(119-199)(120-200)(121-200)(122-201)(123-201)(124-202)(125-202)(126-203)(127-203)(128-204)(129-204)(130-205)(131-205)(132-206)(133-206)(134-207)(135-207)(136-209)(137-209)(138-208)(139-208)(140-210)(141-210)(142-211)(143-211)(144-213)(145-213)(146-212)(147-212)(148-193)(149-151)(149-152)(150-153)(150-154)(151-157)(152-158)(153-159)(154-160)(155-157)(155-158)(156-159)(156-160)(157-194)(158-195)(159-196)(160-197)(161-227)(162-227)(163-228)(164-228)(165-229)(166-229)(167-230)(168-230)(169-231)(170-231)(171-232)(172-232)(173-233)(174-233)(175-234)(176-234)(177-235)(178-235)(179-236)(180-236)(181-237)(182-237)(183-238)(184-238)(185-239)(186-239)(187-240)(188-240)(189-241)(190-241)(191-242)(192-242)(193-222)(194-223)(195-224)(196-225)(197-226)(198-206)(198-223)(199-207)(199-223)(200-209)(200-224)(201-208)(201-224)(202-210)(202-225)(203-211)(203-225)(204-213)(204-226)(205-212)(205-226)(206-243)(207-244)(208-245)(209-246)(210-247)(211-248)(212-249)(213-250)(214-227)(214-228)(214-243)(215-229)(215-230)(215-244)(216-231)(216-232)(216-245)(217-233)(217-234)(217-246)(218-235)(218-236)(218-247)(219-237)(219-238)(219-248)(220-239)(220-240)(220-249)(221-241)(221-242)(221-250)(243-259)(244-259)(245-260)(246-260)(247-261)(248-261)(249-262)(250-262)(251-259)(252-259)(253-260)(254-260)(255-261)(256-261)(257-262)(258-262)' +# --- +# name: test_regression[C60] + 'C60/(1-2)(1-3)(1-4)(2-5)(2-6)(3-7)(3-8)(4-9)(4-10)(5-7)(5-11)(6-12)(6-13)(7-14)(8-15)(8-16)(9-12)(9-17)(10-15)(10-18)(11-19)(11-20)(12-21)(13-19)(13-22)(14-23)(14-24)(15-25)(16-24)(16-26)(17-18)(17-27)(18-28)(19-29)(20-23)(20-30)(21-22)(21-31)(22-32)(23-33)(24-34)(25-26)(25-35)(26-36)(27-31)(27-37)(28-35)(28-38)(29-30)(29-39)(30-40)(31-41)(32-39)(32-42)(33-34)(33-43)(34-44)(35-45)(36-44)(36-46)(37-38)(37-47)(38-48)(39-49)(40-43)(40-50)(41-42)(41-47)(42-51)(43-52)(44-53)(45-46)(45-48)(46-54)(47-55)(48-56)(49-50)(49-51)(50-57)(51-58)(52-53)(52-57)(53-54)(54-59)(55-56)(55-58)(56-59)(57-60)(58-60)(59-60)' +# --- +# name: test_regression[CHEMBL2348759] + 'C48H68O6/(1-69)(2-69)(3-69)(4-70)(5-70)(6-70)(7-71)(8-72)(9-73)(10-74)(11-75)(12-76)(13-77)(14-78)(15-79)(16-79)(17-80)(18-80)(19-81)(20-81)(21-82)(22-82)(23-83)(24-83)(25-84)(26-84)(27-85)(28-85)(29-86)(30-86)(31-87)(32-87)(33-88)(34-88)(35-89)(36-89)(37-90)(38-90)(39-91)(40-91)(41-92)(42-92)(43-93)(44-93)(45-94)(46-94)(47-95)(48-95)(49-96)(50-96)(51-97)(52-97)(53-98)(54-98)(55-101)(56-102)(57-103)(58-104)(59-105)(60-106)(61-107)(62-108)(63-109)(64-110)(65-113)(66-114)(67-119)(68-120)(69-79)(70-80)(71-75)(71-99)(72-76)(72-99)(73-77)(73-100)(74-78)(74-100)(75-111)(76-111)(77-112)(78-112)(79-81)(80-82)(81-101)(82-102)(83-87)(83-101)(84-88)(84-101)(85-89)(85-102)(86-90)(86-102)(87-103)(88-103)(89-104)(90-104)(91-95)(91-105)(92-96)(92-105)(93-97)(93-106)(94-98)(94-106)(95-113)(96-113)(97-114)(98-114)(99-107)(100-108)(103-105)(104-106)(107-109)(107-110)(108-109)(108-110)(109-115)(110-116)(111-119)(112-120)(113-121)(114-122)(115-117)(115-121)(116-118)(116-122)' +# --- +# name: test_regression[CHEMBL415840-cleaned_up] + 'C64N/(1-2)(1-3)(1-4)(2-5)(2-6)(3-7)(3-11)(4-8)(4-12)(5-9)(5-13)(6-10)(6-14)(7-10)(7-15)(8-9)(8-16)(9-17)(10-18)(11-12)(11-19)(12-20)(13-14)(13-21)(14-22)(15-23)(15-25)(16-24)(16-26)(17-24)(17-27)(18-23)(18-28)(19-25)(19-29)(20-26)(20-30)(21-27)(21-31)(22-28)(22-32)(23-37)(24-38)(25-33)(26-34)(27-35)(28-36)(29-30)(29-39)(30-40)(31-32)(31-41)(32-42)(33-39)(33-44)(34-40)(34-45)(35-41)(35-46)(36-42)(36-43)(37-43)(37-44)(38-45)(38-46)(39-47)(40-48)(41-49)(42-50)(43-51)(44-52)(45-53)(46-54)(47-48)(47-55)(48-56)(49-50)(49-57)(50-58)(51-52)(51-58)(52-55)(53-54)(53-56)(54-57)(55-59)(56-59)(57-60)(58-60)(59-60)(59-63)(60-64)(61-65)(62-65)(63-65)(64-65)' +# --- +# name: test_regression[CHEMBL415840-new] + 'C64N/(1-2)(1-3)(1-5)(2-4)(2-6)(3-8)(3-10)(4-9)(4-11)(5-7)(5-12)(6-7)(6-13)(7-14)(8-9)(8-17)(9-18)(10-15)(10-19)(11-16)(11-20)(12-15)(12-21)(13-16)(13-22)(14-23)(14-24)(15-25)(16-26)(17-19)(17-27)(18-20)(18-28)(19-29)(20-30)(21-23)(21-31)(22-24)(22-32)(23-33)(24-34)(25-31)(25-35)(26-32)(26-36)(27-28)(27-37)(28-38)(29-35)(29-39)(30-36)(30-40)(31-41)(32-42)(33-34)(33-43)(34-44)(35-45)(36-46)(37-39)(37-47)(38-40)(38-47)(39-50)(40-51)(41-43)(41-48)(42-44)(42-49)(43-52)(44-53)(45-48)(45-50)(46-49)(46-51)(47-54)(48-55)(49-56)(50-57)(51-58)(52-53)(52-55)(53-56)(54-57)(54-58)(55-59)(56-60)(57-59)(58-60)(59-60)(59-63)(60-64)(61-65)(62-65)(63-65)(64-65)' +# --- +# name: test_regression[CHEMBL415840] + 'C128I2N2/(1-2)(1-5)(1-6)(2-7)(2-8)(3-4)(3-10)(3-11)(4-9)(4-12)(5-13)(5-21)(6-14)(6-22)(7-15)(7-23)(8-16)(8-24)(9-18)(9-27)(10-19)(10-25)(11-17)(11-26)(12-20)(12-28)(13-16)(13-29)(14-15)(14-30)(15-31)(16-32)(17-20)(17-36)(18-19)(18-33)(19-34)(20-35)(21-22)(21-37)(22-38)(23-24)(23-39)(24-40)(25-26)(25-42)(26-43)(27-28)(27-41)(28-44)(29-45)(29-49)(30-46)(30-50)(31-46)(31-51)(32-45)(32-52)(33-47)(33-53)(34-47)(34-54)(35-48)(35-56)(36-48)(36-55)(37-49)(37-57)(38-50)(38-58)(39-51)(39-59)(40-52)(40-60)(41-53)(41-63)(42-54)(42-61)(43-55)(43-62)(44-56)(44-64)(45-73)(46-74)(47-75)(48-76)(49-65)(50-66)(51-67)(52-68)(53-69)(54-70)(55-71)(56-72)(57-58)(57-77)(58-78)(59-60)(59-79)(60-80)(61-62)(61-83)(62-82)(63-64)(63-81)(64-84)(65-77)(65-86)(66-78)(66-87)(67-79)(67-88)(68-80)(68-85)(69-81)(69-92)(70-83)(70-91)(71-82)(71-90)(72-84)(72-89)(73-85)(73-86)(74-87)(74-88)(75-91)(75-92)(76-89)(76-90)(77-93)(78-94)(79-95)(80-96)(81-99)(82-97)(83-98)(84-100)(85-101)(86-102)(87-103)(88-104)(89-108)(90-105)(91-106)(92-107)(93-94)(93-109)(94-110)(95-96)(95-111)(96-112)(97-98)(97-113)(98-114)(99-100)(99-115)(100-116)(101-102)(101-112)(102-109)(103-104)(103-110)(104-111)(105-108)(105-113)(106-107)(106-114)(107-115)(108-116)(109-117)(110-117)(111-118)(112-118)(113-119)(114-119)(115-120)(116-120)(117-118)(117-125)(118-126)(119-120)(119-127)(120-128)(121-129)(122-129)(123-130)(124-130)(125-129)(126-129)(127-130)(128-130)' +# --- +# name: test_regression[Carboplatin] + 'C6H12N2O4Pt/(1-13)(2-13)(3-14)(4-14)(5-15)(6-15)(7-19)(8-19)(9-19)(10-20)(11-20)(12-20)(13-14)(13-15)(14-16)(15-16)(16-17)(16-18)(17-21)(17-23)(18-22)(18-24)(19-25)(20-25)(23-25)(24-25)' +# --- +# name: test_regression[Ceftobiprol] + 'C20H22N8O6S2/(1-23)(2-24)(3-24)(4-25)(5-25)(6-28)(7-28)(8-29)(9-29)(10-30)(11-30)(12-33)(13-34)(14-40)(15-40)(16-41)(17-43)(18-43)(19-45)(20-46)(21-50)(22-55)(23-26)(23-27)(24-26)(24-30)(25-28)(25-34)(26-37)(27-31)(27-40)(28-45)(29-34)(29-45)(30-47)(31-39)(31-48)(32-35)(32-36)(32-49)(33-38)(33-41)(33-46)(34-47)(35-44)(35-50)(36-46)(36-51)(37-47)(37-52)(38-48)(38-53)(39-54)(39-55)(40-57)(41-48)(41-57)(42-43)(42-44)(42-58)(49-56)(50-58)' +# --- +# name: test_regression[Cortisol] + 'C21H24O5/(1-27)(2-28)(3-28)(4-29)(5-29)(6-30)(7-30)(8-31)(9-31)(10-32)(11-32)(12-33)(13-33)(14-34)(15-34)(16-36)(17-37)(18-38)(19-41)(20-41)(21-44)(22-48)(23-49)(24-50)(25-39)(26-40)(27-35)(27-42)(28-29)(28-35)(29-36)(30-34)(30-37)(31-32)(31-39)(32-42)(33-40)(33-44)(34-45)(35-39)(36-37)(36-38)(37-40)(38-39)(38-44)(40-45)(41-43)(41-48)(42-46)(43-45)(43-47)(44-49)(45-50)' +# --- +# name: test_regression[CrCO3benzene] + 'C9H6CrO3/(1-7)(2-8)(3-9)(4-10)(5-11)(6-12)(7-8)(7-9)(7-19)(8-10)(8-19)(9-11)(9-19)(10-12)(10-19)(11-12)(11-19)(12-19)(13-16)(13-19)(14-17)(14-19)(15-18)(15-19)' +# --- +# name: test_regression[CrCO6] + 'C6CrO6/(1-7)(1-13)(2-8)(2-13)(3-9)(3-13)(4-10)(4-13)(5-11)(5-13)(6-12)(6-13)' +# --- +# name: test_regression[Doxorubicin] + 'C27H27NO11/(1-28)(2-28)(3-28)(4-30)(5-31)(6-32)(7-33)(8-33)(9-34)(10-34)(11-41)(12-42)(13-42)(14-42)(15-43)(16-43)(17-50)(18-51)(19-52)(20-54)(21-55)(22-55)(23-59)(24-60)(25-61)(26-62)(27-63)(28-52)(29-51)(29-53)(30-31)(30-32)(31-35)(32-49)(33-36)(33-53)(34-41)(34-54)(35-39)(35-44)(36-40)(36-47)(37-38)(37-44)(37-47)(38-45)(38-48)(39-45)(39-49)(40-48)(40-51)(41-50)(41-55)(42-64)(43-46)(43-59)(44-56)(45-57)(46-53)(46-58)(47-60)(48-61)(49-64)(50-52)(50-62)(51-65)(52-66)(53-63)(54-65)(54-66)' +# --- +# name: test_regression[E 16,16,17,18 tetramethylnonadec9enoic acid] + 'C23H44O2/(1-45)(2-45)(3-45)(4-46)(5-46)(6-46)(7-47)(8-47)(9-47)(10-48)(11-48)(12-48)(13-49)(14-49)(15-49)(16-50)(17-51)(18-52)(19-52)(20-53)(21-53)(22-54)(23-54)(24-55)(25-55)(26-56)(27-56)(28-57)(29-57)(30-58)(31-58)(32-59)(33-59)(34-60)(35-60)(36-61)(37-61)(38-62)(39-62)(40-63)(41-63)(42-64)(43-65)(44-69)(45-64)(46-64)(47-65)(48-66)(49-66)(50-51)(50-52)(51-53)(52-54)(53-55)(54-56)(55-58)(56-57)(57-59)(58-60)(59-61)(60-62)(61-63)(62-66)(63-67)(64-65)(65-66)(67-68)(67-69)' +# --- +# name: test_regression[E 20 methyldocos13enoic acid] + 'C23H44O2/(1-45)(2-45)(3-45)(4-46)(5-46)(6-46)(7-47)(8-48)(9-49)(10-49)(11-50)(12-50)(13-51)(14-51)(15-52)(16-52)(17-53)(18-53)(19-54)(20-54)(21-55)(22-55)(23-56)(24-56)(25-57)(26-57)(27-58)(28-58)(29-59)(30-59)(31-60)(32-60)(33-61)(34-61)(35-62)(36-62)(37-63)(38-63)(39-64)(40-64)(41-65)(42-65)(43-66)(44-69)(45-63)(46-66)(47-48)(47-49)(48-50)(49-51)(50-52)(51-53)(52-59)(53-54)(54-55)(55-56)(56-57)(57-58)(58-60)(59-61)(60-62)(61-64)(62-65)(63-66)(64-66)(65-67)(67-68)(67-69)' +# --- +# name: test_regression[EMIM-BF4] + 'C6H11BF4N2/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-16)(9-17)(10-17)(11-18)(12-21)(12-22)(12-23)(12-24)(13-17)(14-19)(15-16)(15-19)(16-20)(17-20)(18-19)(18-20)' +# --- +# name: test_regression[Fe2CO9] + 'C9Fe2O9/(1-10)(1-19)(2-11)(2-19)(3-12)(3-19)(4-13)(4-20)(5-14)(5-20)(6-15)(6-20)(7-16)(7-19)(7-20)(8-17)(8-19)(8-20)(9-18)(9-19)(9-20)(19-20)' +# --- +# name: test_regression[Fe3CO12] + 'C12Fe3O12/(1-13)(1-25)(2-14)(2-25)(3-15)(3-25)(4-16)(4-25)(5-17)(5-26)(6-18)(6-26)(7-19)(7-26)(8-20)(8-27)(9-21)(9-27)(10-22)(10-27)(11-23)(11-26)(11-27)(12-24)(12-26)(12-27)(25-26)(25-27)(26-27)' +# --- +# name: test_regression[FeBr2TMGasme] + 'C13H19Br2FeN3O2/(1-20)(2-21)(3-22)(4-23)(5-25)(6-25)(7-25)(8-26)(9-26)(10-26)(11-27)(12-27)(13-27)(14-28)(15-28)(16-28)(17-31)(18-31)(19-31)(20-21)(20-22)(21-23)(22-24)(23-29)(24-29)(24-32)(25-33)(26-33)(27-34)(28-34)(29-35)(30-33)(30-34)(30-35)(31-36)(32-36)(32-37)(35-38)(37-38)(38-39)(38-40)' +# --- +# name: test_regression[FeCO3B4H8] + 'C3H8B4FeO3/(1-9)(2-10)(3-11)(4-12)(5-9)(5-10)(6-9)(6-11)(7-10)(7-12)(8-11)(8-12)(9-10)(9-11)(9-19)(10-12)(10-19)(11-12)(11-19)(12-19)(13-16)(13-19)(14-17)(14-19)(15-18)(15-19)' +# --- +# name: test_regression[FeCO5] + 'C5FeO5/(1-6)(1-11)(2-7)(2-11)(3-8)(3-11)(4-9)(4-11)(5-10)(5-11)' +# --- +# name: test_regression[FeCl2TMG5NMe2asme] + 'C15H24Cl2FeN4O2/(1-25)(2-26)(3-27)(4-29)(5-29)(6-29)(7-30)(8-30)(9-30)(10-31)(11-31)(12-31)(13-32)(14-32)(15-32)(16-33)(17-33)(18-33)(19-34)(20-34)(21-34)(22-38)(23-38)(24-38)(25-26)(25-35)(26-36)(27-28)(27-35)(28-36)(28-39)(29-40)(30-40)(31-41)(32-41)(33-42)(34-42)(35-40)(36-43)(37-41)(37-42)(37-43)(38-44)(39-44)(39-45)(43-48)(45-48)(46-48)(47-48)' +# --- +# name: test_regression[FeMo_cluster] + 'C2H8Fe7MoNO2S10/(1-9)(2-9)(3-9)(4-11)(5-11)(6-11)(7-12)(8-13)(9-14)(10-24)(10-25)(10-26)(10-27)(10-28)(10-29)(11-31)(12-31)(13-31)(14-30)(15-24)(15-27)(16-25)(16-28)(17-26)(17-29)(18-24)(18-25)(18-30)(19-24)(19-26)(19-30)(20-25)(20-26)(20-30)(21-27)(21-28)(21-31)(22-27)(22-29)(22-31)(23-28)(23-29)(23-31)' +# --- +# name: test_regression[HCl] + 'ClH/(1-2)' +# --- +# name: test_regression[HOAc] + 'C2H4O2/(1-5)(2-5)(3-5)(4-8)(5-6)(6-7)(6-8)' +# --- +# name: test_regression[Icosanoic acid] + 'C20H40O2/(1-41)(2-41)(3-41)(4-42)(5-42)(6-43)(7-43)(8-44)(9-44)(10-45)(11-45)(12-46)(13-46)(14-47)(15-47)(16-48)(17-48)(18-49)(19-49)(20-50)(21-50)(22-51)(23-51)(24-52)(25-52)(26-53)(27-53)(28-54)(29-54)(30-55)(31-55)(32-56)(33-56)(34-57)(35-57)(36-58)(37-58)(38-59)(39-59)(40-62)(41-42)(42-43)(43-44)(44-45)(45-46)(46-47)(47-48)(48-49)(49-50)(50-51)(51-52)(52-53)(53-54)(54-55)(55-56)(56-57)(57-58)(58-59)(59-60)(60-61)(60-62)' +# --- +# name: test_regression[Ir4CO12] + 'C12Ir4O12/(1-13)(1-25)(2-14)(2-25)(3-15)(3-25)(4-16)(4-26)(5-17)(5-26)(6-18)(6-26)(7-19)(7-27)(8-20)(8-27)(9-21)(9-27)(10-22)(10-28)(11-23)(11-28)(12-24)(12-28)(25-26)(25-27)(25-28)(26-27)(26-28)(27-28)' +# --- +# name: test_regression[Isobutan] + 'C4H10/(1-11)(2-11)(3-11)(4-12)(5-12)(6-12)(7-13)(8-13)(9-13)(10-14)(11-14)(12-14)(13-14)' +# --- +# name: test_regression[Isohexan] + 'C6H14/(1-15)(2-15)(3-15)(4-16)(5-16)(6-16)(7-17)(8-17)(9-17)(10-18)(11-18)(12-19)(13-19)(14-20)(15-18)(16-20)(17-20)(18-19)(19-20)' +# --- +# name: test_regression[Isopentan] + 'C5H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-15)(9-15)(10-16)(11-16)(12-17)(13-16)(14-17)(15-17)(16-17)' +# --- +# name: test_regression[Mn2CO10] + 'C10Mn2O10/(1-11)(1-21)(2-12)(2-21)(3-13)(3-21)(4-14)(4-21)(5-15)(5-21)(6-16)(6-22)(7-17)(7-22)(8-18)(8-22)(9-19)(9-22)(10-20)(10-22)(21-22)' +# --- +# name: test_regression[NCl3] + 'Cl3N/(1-2)(1-3)(1-4)' +# --- +# name: test_regression[NH4PF6] + 'F6H4NP/(1-5)(2-5)(3-5)(4-5)(6-12)(7-12)(8-12)(9-12)(10-12)(11-12)' +# --- +# name: test_regression[Neohexan] + 'C6H14/(1-15)(2-15)(3-15)(4-16)(5-16)(6-16)(7-17)(8-17)(9-17)(10-18)(11-18)(12-18)(13-19)(14-19)(15-19)(16-20)(17-20)(18-20)(19-20)' +# --- +# name: test_regression[Neopentan] + 'C5H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-15)(9-15)(10-16)(11-16)(12-16)(13-17)(14-17)(15-17)(16-17)' +# --- +# name: test_regression[NiCO4] + 'C4NiO4/(1-5)(1-9)(2-6)(2-9)(3-7)(3-9)(4-8)(4-9)' +# --- +# name: test_regression[NiCOD2] + 'C16H20Ni/(1-23)(2-23)(3-24)(4-24)(5-25)(6-25)(7-26)(8-26)(9-27)(10-27)(11-28)(12-28)(13-29)(14-30)(15-31)(16-32)(17-33)(18-34)(19-35)(20-36)(21-23)(21-29)(22-24)(22-30)(23-33)(24-34)(25-27)(25-31)(26-28)(26-32)(27-35)(28-36)(29-31)(29-37)(30-32)(30-37)(31-37)(32-37)(33-35)(33-37)(34-36)(34-37)(35-37)(36-37)' +# --- +# name: test_regression[Os4CO16] + 'C16O16Os4/(1-17)(1-33)(2-18)(2-33)(3-19)(3-33)(4-20)(4-33)(5-21)(5-34)(6-22)(6-34)(7-23)(7-34)(8-24)(8-34)(9-25)(9-35)(10-26)(10-35)(11-27)(11-35)(12-28)(12-35)(13-29)(13-36)(14-30)(14-36)(15-31)(15-36)(16-32)(16-36)(33-34)(33-35)(34-36)(35-36)' +# --- +# name: test_regression[Oxo] + 'C40H54Cu2N10O2/(1-55)(2-55)(3-55)(4-56)(5-56)(6-56)(7-57)(8-57)(9-57)(10-58)(11-58)(12-58)(13-59)(14-59)(15-59)(16-60)(17-60)(18-60)(19-61)(20-61)(21-61)(22-62)(23-62)(24-62)(25-63)(26-63)(27-63)(28-64)(29-64)(30-64)(31-65)(32-65)(33-65)(34-66)(35-66)(36-66)(37-67)(38-68)(39-69)(40-70)(41-71)(42-72)(43-73)(44-74)(45-75)(46-76)(47-81)(48-82)(49-83)(50-84)(51-85)(52-86)(53-93)(54-94)(55-77)(56-77)(57-77)(58-78)(59-78)(60-78)(61-79)(62-79)(63-79)(64-80)(65-80)(66-80)(67-69)(67-71)(68-70)(68-72)(69-85)(70-86)(71-91)(72-92)(73-81)(73-87)(74-82)(74-88)(75-83)(75-89)(76-84)(76-90)(77-87)(78-88)(79-89)(80-90)(81-99)(82-100)(83-101)(84-102)(85-103)(86-104)(87-95)(88-96)(89-97)(90-98)(91-93)(91-103)(92-94)(92-104)(93-99)(93-100)(94-101)(94-102)(95-99)(96-100)(97-101)(98-102)(103-107)(104-108)(105-107)(105-108)(106-107)(106-108)' +# --- +# name: test_regression[P3As] + 'AsP3/(1-2)(1-3)(1-4)(2-3)(2-4)(3-4)' +# --- +# name: test_regression[P4] + 'P4/(1-2)(1-3)(1-4)(2-3)(2-4)(3-4)' +# --- +# name: test_regression[PH4PF6] + 'F6H4P2/(1-11)(2-11)(3-11)(4-11)(5-12)(6-12)(7-12)(8-12)(9-12)(10-12)' +# --- +# name: test_regression[Paclitaxel] + 'C47H44NO14/(1-47)(2-47)(3-47)(4-48)(5-48)(6-48)(7-49)(8-49)(9-49)(10-50)(11-50)(12-50)(13-51)(14-52)(15-53)(16-54)(17-55)(18-56)(19-57)(20-58)(21-59)(22-60)(23-61)(24-62)(25-63)(26-64)(27-65)(28-66)(29-66)(30-67)(31-67)(32-73)(33-76)(34-77)(35-77)(36-81)(37-82)(38-83)(39-84)(40-86)(41-92)(42-99)(43-100)(44-101)(45-70)(46-74)(47-75)(48-75)(49-88)(50-89)(51-54)(51-55)(52-56)(52-57)(53-58)(53-59)(54-60)(55-61)(56-62)(57-63)(58-64)(59-65)(60-68)(61-68)(62-71)(63-71)(64-72)(65-72)(66-81)(66-84)(67-83)(67-86)(68-76)(69-70)(69-75)(69-79)(70-83)(71-87)(72-90)(73-74)(73-80)(73-85)(74-78)(74-81)(75-86)(76-82)(76-92)(77-85)(77-102)(78-79)(78-93)(79-103)(80-86)(80-104)(81-99)(82-91)(82-100)(83-105)(84-85)(84-102)(85-106)(86-101)(87-92)(87-94)(88-95)(88-103)(89-96)(89-106)(90-97)(90-104)(91-98)(91-105)' +# --- +# name: test_regression[Pemetrexed] + 'C20H21N5O6/(1-22)(2-23)(3-24)(4-25)(5-26)(6-26)(7-27)(8-27)(9-28)(10-28)(11-29)(12-29)(13-34)(14-35)(15-42)(16-42)(17-44)(18-45)(19-46)(20-51)(21-52)(22-24)(22-30)(23-25)(23-30)(24-32)(25-32)(26-27)(26-30)(27-31)(28-29)(28-35)(29-40)(31-33)(31-34)(32-38)(33-36)(33-39)(34-44)(35-41)(35-45)(36-43)(36-44)(37-42)(37-43)(37-46)(38-45)(38-47)(39-46)(39-48)(40-49)(40-51)(41-50)(41-52)' +# --- +# name: test_regression[Pentostatin] + 'C11H15N4O4/(1-16)(2-16)(3-17)(4-17)(5-20)(6-22)(7-22)(8-23)(9-24)(10-25)(11-26)(12-29)(13-31)(14-32)(15-33)(16-24)(16-26)(17-23)(17-29)(18-21)(18-23)(18-27)(19-27)(19-30)(20-28)(20-29)(21-28)(21-30)(22-25)(22-31)(23-32)(24-25)(24-33)(25-34)(26-30)(26-34)' +# --- +# name: test_regression[Peroxo] + 'C40H54Cu2N10O2/(1-55)(2-55)(3-55)(4-56)(5-56)(6-56)(7-57)(8-57)(9-57)(10-58)(11-58)(12-58)(13-59)(14-59)(15-59)(16-60)(17-60)(18-60)(19-61)(20-61)(21-61)(22-62)(23-62)(24-62)(25-63)(26-63)(27-63)(28-64)(29-64)(30-64)(31-65)(32-65)(33-65)(34-66)(35-66)(36-66)(37-67)(38-68)(39-69)(40-70)(41-71)(42-72)(43-73)(44-74)(45-76)(46-75)(47-81)(48-82)(49-83)(50-84)(51-86)(52-85)(53-93)(54-94)(55-77)(56-77)(57-77)(58-78)(59-78)(60-78)(61-79)(62-79)(63-79)(64-80)(65-80)(66-80)(67-69)(67-71)(68-70)(68-72)(69-81)(70-82)(71-87)(72-88)(73-83)(73-89)(74-84)(74-90)(75-85)(75-91)(76-86)(76-92)(77-89)(78-90)(79-91)(80-92)(81-95)(82-96)(83-101)(84-102)(85-103)(86-104)(87-93)(87-95)(88-94)(88-96)(89-97)(90-98)(91-99)(92-100)(93-101)(93-102)(94-103)(94-104)(97-101)(98-102)(99-103)(100-104)(105-107)(106-108)' +# --- +# name: test_regression[PubChemCID_85633007] + 'C8H6/(1-7)(2-8)(3-9)(4-10)(5-11)(6-12)(7-8)(7-9)(8-10)(9-11)(10-13)(11-14)(12-13)(12-14)(13-14)' +# --- +# name: test_regression[Rubpy3] + 'C30H24Cl2N6Ru/(1-25)(2-26)(3-27)(4-28)(5-29)(6-30)(7-31)(8-32)(9-33)(10-34)(11-35)(12-36)(13-37)(14-38)(15-39)(16-40)(17-41)(18-42)(19-43)(20-44)(21-45)(22-46)(23-47)(24-48)(25-31)(25-37)(26-32)(26-38)(27-33)(27-39)(28-34)(28-40)(29-35)(29-41)(30-36)(30-42)(31-43)(32-44)(33-45)(34-46)(35-47)(36-48)(37-49)(38-50)(39-51)(40-52)(41-53)(42-54)(43-55)(44-56)(45-57)(46-58)(47-59)(48-60)(49-50)(49-55)(50-56)(51-52)(51-57)(52-58)(53-54)(53-59)(54-60)(55-63)(56-63)(57-63)(58-63)(59-63)(60-63)' +# --- +# name: test_regression[Satraplatin] + 'C10H5Cl2N2O4Pt/(1-16)(2-16)(3-16)(4-17)(5-17)(6-14)(7-15)(8-9)(8-10)(9-11)(10-12)(11-13)(12-13)(13-17)(14-18)(14-20)(15-19)(15-21)(16-24)(17-24)(20-24)(21-24)(22-24)(23-24)' +# --- +# name: test_regression[SbH4PF6] + 'F6H4NSb/(1-5)(2-5)(3-5)(4-5)(6-12)(7-12)(8-12)(9-12)(10-12)(11-12)' +# --- +# name: test_regression[SiCl4] + 'Cl4Si/(1-2)(1-3)(1-4)(1-5)' +# --- +# name: test_regression[Streptomycin] + 'C21H37N7O12/(1-38)(2-38)(3-38)(4-39)(5-39)(6-39)(7-40)(8-41)(9-42)(10-46)(11-47)(12-48)(13-49)(14-50)(15-51)(16-52)(17-53)(18-54)(19-55)(20-57)(21-58)(22-59)(23-59)(24-60)(25-60)(26-61)(27-61)(28-62)(29-62)(30-65)(31-67)(32-68)(33-69)(34-70)(35-71)(36-72)(37-73)(38-54)(39-65)(40-47)(40-48)(40-63)(41-47)(41-52)(41-64)(42-49)(42-57)(42-65)(43-59)(43-60)(43-63)(44-61)(44-62)(44-64)(45-53)(45-67)(46-56)(46-66)(47-68)(48-50)(48-69)(49-51)(49-70)(50-52)(50-71)(51-53)(51-72)(52-76)(53-74)(54-56)(54-77)(55-56)(55-58)(55-75)(56-73)(57-74)(57-75)(58-76)(58-77)' +# --- +# name: test_regression[TCNE] + 'C6N4/(1-2)(1-3)(1-4)(2-5)(2-6)(3-7)(4-8)(5-9)(6-10)' +# --- +# name: test_regression[TEMPO] + 'C9H18NO/(1-19)(2-19)(3-19)(4-20)(5-20)(6-20)(7-21)(8-21)(9-21)(10-22)(11-22)(12-22)(13-23)(14-23)(15-24)(16-24)(17-25)(18-25)(19-26)(20-26)(21-27)(22-27)(23-24)(23-25)(24-26)(25-27)(26-28)(27-28)(28-29)/(29:rad=2)' +# --- +# name: test_regression[THF] + 'C4H8O/(1-9)(2-9)(3-10)(4-10)(5-11)(6-11)(7-12)(8-12)(9-10)(9-11)(10-12)(11-13)(12-13)' +# --- +# name: test_regression[TTF] + 'C6H4S4/(1-5)(2-6)(3-7)(4-8)(5-6)(5-11)(6-12)(7-8)(7-13)(8-14)(9-10)(9-11)(9-12)(10-13)(10-14)' +# --- +# name: test_regression[TTF_TCNE] + 'C12H4N4S4/(1-11)(2-12)(3-13)(4-14)(5-6)(5-7)(5-8)(6-9)(6-10)(7-17)(8-18)(9-19)(10-20)(11-12)(11-21)(12-22)(13-14)(13-23)(14-24)(15-16)(15-21)(15-22)(16-23)(16-24)' +# --- +# name: test_regression[Vancomycin] + 'C66H73Cl2N9O24/(1-74)(2-74)(3-74)(4-75)(5-75)(6-75)(7-76)(8-76)(9-76)(10-77)(11-77)(12-77)(13-78)(14-79)(15-80)(16-81)(17-82)(18-83)(19-84)(20-85)(21-86)(22-87)(23-88)(24-89)(25-90)(26-91)(27-91)(28-92)(29-92)(30-93)(31-93)(32-101)(33-102)(34-102)(35-102)(36-105)(37-106)(38-107)(39-108)(40-109)(41-111)(42-111)(43-120)(44-121)(45-122)(46-123)(47-124)(48-125)(49-126)(50-127)(51-136)(52-137)(53-140)(54-140)(55-141)(56-141)(57-142)(58-143)(59-144)(60-145)(61-146)(62-147)(63-148)(64-157)(65-158)(66-159)(67-160)(68-161)(69-162)(70-163)(71-164)(72-165)(73-166)(74-101)(75-101)(76-110)(77-125)(78-82)(78-94)(79-83)(79-99)(80-84)(80-100)(81-94)(81-97)(82-113)(83-118)(84-119)(85-96)(85-112)(86-95)(86-115)(87-95)(87-116)(88-112)(88-114)(89-99)(89-138)(90-100)(90-139)(91-101)(91-103)(92-105)(92-128)(93-110)(93-136)(94-104)(95-106)(96-98)(96-109)(97-98)(97-113)(98-114)(99-120)(100-121)(102-142)(103-129)(103-142)(104-130)(104-143)(105-132)(105-146)(106-131)(106-147)(107-120)(107-133)(107-144)(108-121)(108-134)(108-145)(109-135)(109-148)(110-122)(110-140)(111-126)(111-157)(112-158)(113-159)(114-160)(115-117)(115-167)(116-117)(116-168)(117-169)(118-138)(118-167)(119-139)(119-168)(120-161)(121-162)(122-125)(122-163)(123-124)(123-126)(123-164)(124-127)(124-165)(125-170)(126-172)(127-137)(127-171)(128-141)(128-149)(129-144)(129-150)(130-145)(130-151)(131-143)(131-152)(132-147)(132-153)(133-146)(133-154)(134-148)(134-155)(135-156)(135-166)(136-170)(136-171)(137-169)(137-172)(138-173)(139-174)' +# --- +# name: test_regression[XeOF4] + 'F4OXe/(1-6)(2-6)(3-6)(4-6)(5-6)' +# --- +# name: test_regression[Z 16 ethyl 15,17,17 trimethyloctadec9enoic acid] + 'C23H44O2/(1-45)(2-45)(3-45)(4-46)(5-46)(6-46)(7-47)(8-47)(9-47)(10-48)(11-48)(12-48)(13-49)(14-49)(15-49)(16-50)(17-51)(18-52)(19-52)(20-53)(21-53)(22-54)(23-54)(24-55)(25-55)(26-56)(27-56)(28-57)(29-57)(30-58)(31-58)(32-59)(33-59)(34-60)(35-60)(36-61)(37-61)(38-62)(39-62)(40-63)(41-63)(42-64)(43-65)(44-69)(45-61)(46-64)(47-66)(48-66)(49-66)(50-51)(50-52)(51-53)(52-54)(53-55)(54-56)(55-59)(56-57)(57-58)(58-60)(59-62)(60-63)(61-65)(62-64)(63-67)(64-65)(65-66)(67-68)(67-69)' +# --- +# name: test_regression[Z 21 methyldocos13enoic acid] + 'C23H44O2/(1-45)(2-45)(3-45)(4-46)(5-46)(6-46)(7-47)(8-48)(9-49)(10-49)(11-50)(12-50)(13-51)(14-51)(15-52)(16-52)(17-53)(18-53)(19-54)(20-54)(21-55)(22-55)(23-56)(24-56)(25-57)(26-57)(27-58)(28-58)(29-59)(30-59)(31-60)(32-60)(33-61)(34-61)(35-62)(36-62)(37-63)(38-63)(39-64)(40-64)(41-65)(42-65)(43-66)(44-69)(45-66)(46-66)(47-48)(47-49)(48-50)(49-51)(50-52)(51-53)(52-54)(53-55)(54-60)(55-56)(56-57)(57-58)(58-59)(59-61)(60-62)(61-63)(62-64)(63-65)(64-66)(65-67)(67-68)(67-69)' +# --- +# name: test_regression[ZnC20H34N6O4_in_P2_1_c] + 'C20H34N6O4Zn/(1-35)(2-35)(3-35)(4-36)(5-36)(6-36)(7-37)(8-37)(9-37)(10-38)(11-38)(12-38)(13-39)(14-39)(15-39)(16-40)(17-40)(18-40)(19-41)(20-41)(21-41)(22-42)(23-42)(24-42)(25-43)(26-43)(27-43)(28-44)(29-44)(30-44)(31-45)(32-45)(33-46)(34-46)(35-47)(36-48)(37-49)(38-50)(39-53)(40-54)(41-55)(42-56)(43-57)(44-58)(45-46)(45-59)(46-60)(47-48)(47-55)(48-56)(49-50)(49-57)(50-58)(51-55)(51-56)(51-59)(52-57)(52-58)(52-60)(53-61)(53-63)(54-62)(54-64)(59-65)(60-65)(63-65)(64-65)' +# --- +# name: test_regression[Zn_C30_H42_N8_S2_O6_in_P2_1_c] + 'C30H42N8O6S2Zn/(1-43)(2-44)(3-45)(4-46)(5-47)(6-48)(7-49)(8-50)(9-51)(10-52)(11-55)(12-55)(13-55)(14-56)(15-56)(16-56)(17-57)(18-57)(19-57)(20-58)(21-58)(22-58)(23-59)(24-59)(25-59)(26-60)(27-60)(28-60)(29-61)(30-61)(31-61)(32-62)(33-62)(34-62)(35-63)(36-64)(37-71)(38-71)(39-71)(40-72)(41-72)(42-72)(43-45)(43-51)(44-46)(44-52)(45-53)(46-54)(47-49)(47-53)(48-50)(48-54)(49-63)(50-64)(51-65)(52-66)(53-67)(54-68)(55-73)(56-73)(57-74)(58-74)(59-75)(60-75)(61-76)(62-76)(63-77)(64-78)(65-67)(65-79)(66-68)(66-80)(67-77)(68-78)(69-73)(69-74)(69-79)(70-75)(70-76)(70-80)(71-87)(72-88)(77-89)(78-89)(79-89)(80-89)(81-87)(82-87)(83-87)(84-88)(85-88)(86-88)(86-89)' +# --- +# name: test_regression[Zn_Cl2_N6_C16_H28_in_P2_1_c] + 'C16H28Cl2N6Zn/(1-29)(2-29)(3-29)(4-30)(5-30)(6-30)(7-31)(8-31)(9-31)(10-32)(11-32)(12-32)(13-33)(14-33)(15-33)(16-34)(17-34)(18-34)(19-35)(20-35)(21-35)(22-36)(23-36)(24-36)(25-37)(26-37)(27-38)(28-38)(29-39)(30-40)(31-41)(32-42)(33-45)(34-46)(35-47)(36-48)(37-38)(37-49)(38-50)(39-40)(39-45)(40-46)(41-42)(41-47)(42-48)(43-45)(43-46)(43-49)(44-47)(44-48)(44-50)(49-53)(50-53)(51-53)(52-53)' +# --- +# name: test_regression[a1140_in_P2_1_c] + 'C14H18Cl2FeN4/(1-19)(2-20)(3-21)(4-22)(5-23)(6-25)(7-25)(8-25)(9-26)(10-26)(11-26)(12-27)(13-27)(14-27)(15-28)(16-28)(17-28)(18-29)(19-20)(19-23)(20-24)(21-22)(21-24)(22-29)(23-30)(24-31)(25-33)(26-33)(27-34)(28-34)(29-35)(30-31)(30-36)(31-35)(32-33)(32-34)(32-36)(35-39)(36-39)(37-39)(38-39)' +# --- +# name: test_regression[a15_a88c_in_P-1_New_P21_c] + 'C13H17Cl2N3O2Zn/(1-18)(2-19)(3-20)(4-21)(5-23)(6-23)(7-23)(8-24)(9-24)(10-24)(11-25)(12-25)(13-26)(14-26)(15-29)(16-29)(17-29)(18-19)(18-20)(19-21)(20-22)(21-27)(22-27)(22-30)(23-31)(24-32)(25-26)(25-31)(26-32)(27-33)(28-31)(28-32)(28-33)(29-34)(30-34)(30-35)(33-38)(35-38)(36-38)(37-38)' +# --- +# name: test_regression[a15_a89a_in_P-1_New_I2_c] + 'C13H19Cl2N3O2Zn/(1-20)(2-21)(3-22)(4-23)(5-25)(6-25)(7-25)(8-26)(9-26)(10-26)(11-27)(12-27)(13-27)(14-28)(15-28)(16-28)(17-31)(18-31)(19-31)(20-21)(20-22)(21-23)(22-24)(23-29)(24-29)(24-32)(25-33)(26-33)(27-34)(28-34)(29-35)(30-33)(30-34)(30-35)(31-36)(32-36)(32-37)(35-40)(37-40)(38-40)(39-40)' +# --- +# name: test_regression[a16_a07sada_in_P2_1_c] + 'C13H17Br2N3O2Zn/(1-18)(2-19)(3-20)(4-21)(5-23)(6-23)(7-23)(8-24)(9-24)(10-24)(11-25)(12-25)(13-26)(14-26)(15-29)(16-29)(17-29)(18-19)(18-20)(19-21)(20-22)(21-27)(22-27)(22-30)(23-31)(24-32)(25-26)(25-31)(26-32)(27-33)(28-31)(28-32)(28-33)(29-34)(30-34)(30-35)(33-36)(35-36)(36-37)(36-38)' +# --- +# name: test_regression[acetylacetonate] + 'C5H8O2/(1-9)(2-9)(3-9)(4-10)(5-10)(6-10)(7-11)(8-11)(9-12)(10-13)(11-12)(11-13)(12-14)(13-15)' +# --- +# name: test_regression[amino_acid_1] + 'C3H7NO2/(1-8)(2-8)(3-8)(4-9)(5-11)(6-11)(7-13)(8-9)(9-10)(9-11)(10-12)(10-13)' +# --- +# name: test_regression[amino_acid_2] + 'C3H7NO2/(1-8)(2-8)(3-8)(4-9)(5-11)(6-11)(7-11)(8-9)(9-10)(9-11)(10-12)(10-13)' +# --- +# name: test_regression[ammonia] + 'H3N/(1-4)(2-4)(3-4)' +# --- +# name: test_regression[anthracene] + 'C14H10/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-15)(12-16)(13-14)(13-17)(14-18)(15-21)(16-22)(17-23)(18-24)(19-21)(19-23)(20-22)(20-24)(21-22)(23-24)' +# --- +# name: test_regression[aspartic_acid] + 'C4H7NO4/(1-8)(2-8)(3-9)(4-12)(5-12)(6-15)(7-16)(8-9)(8-10)(9-11)(9-12)(10-13)(10-15)(11-14)(11-16)' +# --- +# name: test_regression[benzene] + 'C6H6/(1-7)(2-8)(3-9)(4-10)(5-11)(6-12)(7-8)(7-9)(8-10)(9-11)(10-12)(11-12)' +# --- +# name: test_regression[benzoic_acid] + 'C7H6O2/(1-7)(2-8)(3-9)(4-10)(5-11)(6-15)(7-8)(7-9)(8-10)(9-11)(10-12)(11-12)(12-13)(13-14)(13-15)' +# --- +# name: test_regression[bipyridine] + 'C10H8N2/(1-9)(2-10)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-11)(9-13)(10-12)(10-14)(11-15)(12-16)(13-17)(14-18)(15-19)(16-20)(17-18)(17-19)(18-20)' +# --- +# name: test_regression[bis-cyclopentadiene] + 'C10H8/(1-9)(2-10)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-10)(9-13)(10-14)(11-12)(11-15)(12-16)(13-17)(14-17)(15-18)(16-18)(17-18)' +# --- +# name: test_regression[carhart1978-1] + 'C10/(1-2)(1-3)(1-4)(2-5)(2-6)(3-4)(3-7)(4-8)(5-6)(5-9)(6-8)(7-9)(7-10)(8-10)(9-10)' +# --- +# name: test_regression[carhart1978-2] + 'C12/(1-7)(1-8)(2-7)(2-11)(3-8)(3-12)(4-9)(4-10)(5-9)(5-10)(6-11)(6-12)(7-9)(8-10)(11-12)' +# --- +# name: test_regression[carhart1978-4] + 'C16/(1-2)(1-9)(2-9)(3-5)(3-10)(4-6)(4-10)(5-11)(6-12)(7-8)(7-13)(8-14)(9-16)(10-15)(11-12)(11-15)(12-15)(13-14)(13-16)(14-16)(15-16)' +# --- +# name: test_regression[cf3alkyne] + 'C6H5F3O2/(1-6)(2-6)(3-6)(4-9)(5-9)(6-9)(7-8)(7-10)(8-11)(9-13)(10-12)(10-13)(11-14)(11-15)(11-16)' +# --- +# name: test_regression[chromocene-multi-attachment] + 'C10H10Cr/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-13)(11-21)(12-14)(12-21)(13-15)(13-21)(14-15)(14-21)(15-21)(16-17)(16-18)(16-21)(17-19)(17-21)(18-20)(18-21)(19-20)(19-21)(20-21)' +# --- +# name: test_regression[cisplatin] + 'Cl2H6N2Pt/(1-7)(2-7)(3-7)(4-8)(5-8)(6-8)(7-11)(8-11)(9-11)(10-11)' +# --- +# name: test_regression[cyclobutane] + 'C4H8/(1-9)(2-9)(3-10)(4-10)(5-11)(6-11)(7-12)(8-12)(9-10)(9-11)(10-12)(11-12)' +# --- +# name: test_regression[cyclohexane] + 'C6H12/(1-13)(2-13)(3-14)(4-14)(5-15)(6-15)(7-16)(8-16)(9-17)(10-17)(11-18)(12-18)(13-14)(13-15)(14-16)(15-17)(16-18)(17-18)' +# --- +# name: test_regression[cyclopentane] + 'C5H10/(1-11)(2-11)(3-12)(4-12)(5-13)(6-13)(7-14)(8-14)(9-15)(10-15)(11-12)(11-13)(12-14)(13-15)(14-15)' +# --- +# name: test_regression[cyclophane1] + 'C16H16/(1-17)(2-18)(3-19)(4-20)(5-21)(6-22)(7-23)(8-24)(9-25)(10-25)(11-26)(12-26)(13-27)(14-27)(15-28)(16-28)(17-18)(17-29)(18-30)(19-20)(19-29)(20-30)(21-23)(21-31)(22-24)(22-31)(23-32)(24-32)(25-27)(25-29)(26-28)(26-30)(27-31)(28-32)' +# --- +# name: test_regression[cyclophane2] + 'C16H28/(1-29)(2-29)(3-30)(4-30)(5-31)(6-31)(7-32)(8-32)(9-33)(10-33)(11-34)(12-34)(13-35)(14-35)(15-36)(16-36)(17-37)(18-37)(19-38)(20-38)(21-39)(22-39)(23-40)(24-40)(25-41)(26-42)(27-43)(28-44)(29-30)(29-41)(30-42)(31-33)(31-41)(32-35)(32-41)(33-42)(34-36)(34-42)(35-43)(36-44)(37-39)(37-43)(38-40)(38-43)(39-44)(40-44)' +# --- +# name: test_regression[cyclopropane] + 'C3H6/(1-7)(2-7)(3-8)(4-8)(5-9)(6-9)(7-8)(7-9)(8-9)' +# --- +# name: test_regression[cymantrene] + 'C8H5MnO3/(1-6)(2-7)(3-8)(4-9)(5-10)(6-7)(6-8)(6-17)(7-9)(7-17)(8-10)(8-17)(9-10)(9-17)(10-17)(11-14)(11-17)(12-15)(12-17)(13-16)(13-17)' +# --- +# name: test_regression[decaline] + 'C10H18/(1-19)(2-19)(3-20)(4-20)(5-21)(6-21)(7-22)(8-22)(9-23)(10-23)(11-24)(12-24)(13-25)(14-25)(15-26)(16-26)(17-27)(18-28)(19-20)(19-23)(20-24)(21-22)(21-25)(22-26)(23-27)(24-28)(25-27)(26-28)(27-28)' +# --- +# name: test_regression[diborane] + 'B2H6/(1-7)(2-7)(3-8)(4-8)(5-7)(5-8)(6-7)(6-8)' +# --- +# name: test_regression[dodecahedrane] + 'C20/(1-2)(1-3)(1-4)(2-5)(2-6)(3-7)(3-8)(4-9)(4-10)(5-7)(5-11)(6-9)(6-12)(7-13)(8-10)(8-14)(9-15)(10-16)(11-12)(11-17)(12-18)(13-14)(13-17)(14-19)(15-16)(15-18)(16-19)(17-20)(18-20)(19-20)' +# --- +# name: test_regression[ethane] + 'C2H6/(1-7)(2-7)(3-7)(4-8)(5-8)(6-8)(7-8)' +# --- +# name: test_regression[ethanol] + 'C2H6O/(1-7)(2-7)(3-7)(4-8)(5-8)(6-9)(7-8)(8-9)' +# --- +# name: test_regression[favipiravir_1] + 'C5H4FN3O2/(1-5)(2-10)(3-10)(4-14)(5-9)(5-11)(6-7)(6-8)(6-12)(7-10)(7-13)(8-11)(8-14)(9-12)(9-15)' +# --- +# name: test_regression[favipiravir_2] + 'C5H4FN3O2/(1-5)(2-10)(3-10)(4-12)(5-9)(5-12)(6-7)(6-8)(6-11)(7-10)(7-13)(8-12)(8-14)(9-11)(9-15)' +# --- +# name: test_regression[fe_tpp] + 'C20H12FeN4/(1-13)(2-14)(3-15)(4-16)(5-17)(6-18)(7-19)(8-20)(9-21)(10-22)(11-23)(12-24)(13-14)(13-25)(14-26)(15-17)(15-27)(16-18)(16-28)(17-29)(18-30)(19-20)(19-31)(20-32)(21-25)(21-27)(22-26)(22-28)(23-29)(23-32)(24-30)(24-31)(25-33)(26-33)(27-34)(28-35)(29-34)(30-35)(31-36)(32-36)(33-37)(34-37)(35-37)(36-37)' +# --- +# name: test_regression[ferrocene-CH3] + 'C11H12Fe/(1-13)(2-13)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-21)(12-22)(13-23)(14-15)(14-16)(14-24)(15-17)(15-24)(16-18)(16-24)(17-18)(17-24)(18-24)(19-20)(19-21)(19-24)(20-22)(20-24)(21-23)(21-24)(22-23)(22-24)(23-24)' +# --- +# name: test_regression[ferrocene] + 'C10H10Fe/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-13)(11-21)(12-14)(12-21)(13-15)(13-21)(14-15)(14-21)(15-21)(16-17)(16-18)(16-21)(17-19)(17-21)(18-20)(18-21)(19-20)(19-21)(20-21)' +# --- +# name: test_regression[glucose] + 'C6H12O6/(1-13)(2-13)(3-14)(4-15)(5-16)(6-17)(7-18)(8-19)(9-20)(10-21)(11-22)(12-23)(13-17)(13-19)(14-15)(14-16)(14-20)(15-17)(15-21)(16-18)(16-22)(17-24)(18-23)(18-24)' +# --- +# name: test_regression[glycerol tristearate] + 'C57H110O6/(1-111)(2-111)(3-111)(4-112)(5-112)(6-112)(7-113)(8-113)(9-113)(10-114)(11-114)(12-115)(13-115)(14-116)(15-116)(16-117)(17-117)(18-118)(19-118)(20-119)(21-119)(22-120)(23-120)(24-121)(25-121)(26-122)(27-122)(28-123)(29-123)(30-124)(31-124)(32-125)(33-125)(34-126)(35-126)(36-127)(37-127)(38-128)(39-128)(40-129)(41-129)(42-130)(43-130)(44-131)(45-131)(46-132)(47-132)(48-133)(49-133)(50-134)(51-134)(52-135)(53-135)(54-136)(55-136)(56-137)(57-137)(58-138)(59-138)(60-139)(61-139)(62-140)(63-140)(64-141)(65-141)(66-142)(67-142)(68-143)(69-143)(70-144)(71-144)(72-145)(73-145)(74-146)(75-146)(76-147)(77-147)(78-148)(79-148)(80-149)(81-149)(82-150)(83-150)(84-151)(85-151)(86-152)(87-152)(88-153)(89-153)(90-154)(91-154)(92-155)(93-155)(94-156)(95-156)(96-157)(97-157)(98-158)(99-158)(100-159)(101-159)(102-160)(103-160)(104-161)(105-161)(106-162)(107-162)(108-163)(109-163)(110-164)(111-114)(112-115)(113-116)(114-117)(115-118)(116-119)(117-120)(118-121)(119-122)(120-123)(121-124)(122-125)(123-126)(124-127)(125-128)(126-129)(127-130)(128-131)(129-132)(130-133)(131-134)(132-135)(133-136)(134-137)(135-138)(136-139)(137-140)(138-141)(139-142)(140-143)(141-144)(142-145)(143-146)(144-147)(145-148)(146-149)(147-150)(148-151)(149-152)(150-153)(151-154)(152-155)(153-156)(154-157)(155-158)(156-159)(157-160)(158-161)(159-165)(160-166)(161-167)(162-164)(162-171)(163-164)(163-172)(164-173)(165-168)(165-171)(166-169)(166-172)(167-170)(167-173)' +# --- +# name: test_regression[guanine] + 'C5H4N5O/(1-10)(2-10)(3-13)(4-14)(5-7)(5-9)(5-11)(6-11)(6-13)(7-12)(7-13)(8-10)(8-12)(8-14)(9-14)(9-15)' +# --- +# name: test_regression[helium] + 'He/' +# --- +# name: test_regression[hydrogen] + 'H2/(1-2)' +# --- +# name: test_regression[insulin] + 'C257N65O77S6/(1-39)(2-40)(3-101)(4-101)(5-102)(6-102)(7-103)(8-103)(9-104)(10-104)(11-105)(12-105)(13-106)(14-106)(15-114)(16-114)(17-115)(18-115)(19-116)(20-116)(21-117)(22-117)(23-118)(24-119)(25-132)(26-188)(27-189)(28-190)(29-32)(29-33)(30-34)(30-35)(31-36)(31-37)(32-41)(33-42)(34-43)(35-44)(36-45)(37-46)(38-55)(38-58)(39-118)(40-119)(41-107)(42-107)(43-108)(44-108)(45-109)(46-109)(47-83)(47-110)(48-84)(48-110)(49-85)(49-111)(50-86)(50-111)(51-87)(51-112)(52-88)(52-112)(53-89)(53-113)(54-90)(54-113)(55-120)(56-59)(56-122)(57-67)(57-128)(58-135)(59-134)(60-91)(60-136)(61-92)(61-137)(62-93)(62-138)(63-97)(63-133)(64-98)(64-139)(65-99)(65-140)(66-100)(66-141)(67-177)(68-107)(68-129)(69-101)(69-143)(70-102)(70-144)(71-103)(71-145)(72-104)(72-146)(73-105)(73-147)(74-106)(74-148)(75-108)(75-142)(76-109)(76-150)(77-110)(77-149)(78-111)(78-151)(79-112)(79-152)(80-113)(80-153)(81-130)(81-154)(82-131)(82-155)(83-184)(84-184)(85-185)(86-185)(87-186)(88-186)(89-187)(90-187)(91-191)(92-192)(93-193)(94-156)(94-194)(95-157)(95-195)(96-169)(96-196)(97-246)(98-247)(99-248)(100-249)(114-158)(115-159)(116-160)(117-161)(118-162)(119-163)(120-258)(121-197)(121-259)(122-273)(123-130)(123-269)(124-131)(124-270)(125-199)(125-274)(126-198)(126-275)(127-200)(127-276)(128-322)(129-204)(129-260)(130-271)(131-272)(132-205)(132-281)(133-207)(133-277)(134-201)(134-283)(135-226)(135-304)(136-209)(136-285)(137-210)(137-287)(138-227)(138-284)(139-211)(139-286)(140-206)(140-299)(141-208)(141-300)(142-214)(142-278)(143-215)(143-282)(144-212)(144-288)(145-224)(145-289)(146-223)(146-294)(147-228)(147-295)(148-216)(148-302)(149-213)(149-292)(150-218)(150-290)(151-217)(151-291)(152-225)(152-293)(153-229)(153-296)(154-219)(154-297)(155-220)(155-303)(156-222)(156-298)(157-221)(157-301)(158-232)(158-305)(159-230)(159-306)(160-234)(160-307)(161-231)(161-308)(162-233)(162-279)(163-235)(163-309)(164-181)(164-237)(164-280)(165-182)(165-238)(165-310)(166-183)(166-236)(166-311)(167-188)(167-239)(167-313)(168-189)(168-245)(168-312)(169-250)(169-314)(170-190)(170-251)(170-315)(171-202)(171-252)(171-317)(172-203)(172-253)(172-319)(173-242)(173-254)(173-318)(174-243)(174-255)(174-316)(175-240)(175-256)(175-320)(176-241)(176-257)(176-321)(177-244)(177-322)(178-269)(178-271)(179-270)(179-272)(180-261)(180-262)(180-273)(181-323)(182-324)(183-325)(184-326)(185-327)(186-328)(187-329)(188-330)(189-331)(190-332)(191-263)(191-333)(192-264)(192-334)(193-265)(193-335)(194-266)(194-336)(195-267)(195-337)(196-268)(196-338)(197-279)(197-339)(198-277)(198-340)(199-278)(199-341)(200-280)(200-342)(201-274)(201-343)(202-276)(202-344)(203-275)(203-345)(204-305)(204-346)(205-282)(205-347)(206-281)(206-348)(207-283)(207-349)(208-284)(208-350)(209-288)(209-351)(210-297)(210-352)(211-298)(211-353)(212-286)(212-354)(213-285)(213-355)(214-290)(214-356)(215-291)(215-357)(216-292)(216-358)(217-289)(217-359)(218-293)(218-360)(219-295)(219-361)(220-294)(220-362)(221-287)(221-363)(222-296)(222-364)(223-306)(223-365)(224-307)(224-366)(225-312)(225-367)(226-315)(226-368)(227-316)(227-369)(228-317)(228-370)(229-318)(229-371)(230-299)(230-372)(231-300)(231-373)(232-301)(232-374)(233-308)(233-375)(234-319)(234-376)(235-320)(235-377)(236-302)(236-378)(237-303)(237-379)(238-309)(238-380)(239-310)(239-381)(240-311)(240-382)(241-313)(241-383)(242-314)(242-384)(243-321)(243-385)(244-304)(244-386)(245-322)(245-387)(246-388)(246-389)(247-390)(247-391)(248-392)(248-393)(249-394)(249-395)(250-396)(250-397)(251-398)(251-399)(252-400)(253-401)(254-402)(255-404)(256-405)(257-403)(400-403)(401-402)(404-405)' +# --- +# name: test_regression[m17_a35sad_in_P2_1] + 'C24H46Cl2N6O2Zn/(1-47)(2-47)(3-48)(4-48)(5-49)(6-49)(7-50)(8-50)(9-55)(10-55)(11-55)(12-56)(13-56)(14-56)(15-57)(16-57)(17-57)(18-58)(19-58)(20-58)(21-59)(22-59)(23-60)(24-60)(25-61)(26-61)(27-62)(28-62)(29-63)(30-64)(31-53)(31-54)(32-53)(32-54)(33-53)(33-54)(34-51)(34-52)(35-51)(35-52)(36-51)(36-52)(37-51)(37-52)(38-53)(38-54)(39-67)(39-68)(40-67)(40-68)(41-67)(41-68)(42-67)(42-68)(43-69)(43-70)(44-69)(44-70)(45-69)(45-70)(46-69)(46-70)(47-48)(47-49)(48-50)(49-63)(50-64)(51-53)(51-54)(51-69)(51-70)(52-53)(52-54)(52-69)(52-70)(53-67)(53-68)(54-67)(54-68)(55-71)(56-72)(57-73)(58-74)(59-60)(59-71)(60-72)(61-62)(61-73)(62-74)(63-64)(63-75)(64-76)(65-71)(65-72)(65-75)(66-73)(66-74)(66-76)(67-77)(67-78)(68-77)(68-78)(69-77)(69-78)(70-77)(70-78)(75-81)(76-81)(77-78)(79-81)(80-81)' +# --- +# name: test_regression[m18_a24alex_in_P2_1_2_1_2_1] + 'C34H60F6N12O6S2Zn/(1-61)(2-61)(3-62)(4-62)(5-63)(6-63)(7-64)(8-64)(9-65)(10-65)(11-66)(12-66)(13-67)(14-67)(15-68)(16-68)(17-69)(18-69)(19-69)(20-70)(21-70)(22-70)(23-71)(24-71)(25-71)(26-72)(27-72)(28-72)(29-73)(30-73)(31-73)(32-74)(33-74)(34-74)(35-75)(36-75)(37-75)(38-76)(39-76)(40-76)(41-77)(42-77)(43-78)(44-78)(45-79)(46-79)(47-80)(48-80)(49-81)(50-81)(51-82)(52-82)(53-83)(54-83)(55-84)(56-84)(57-85)(58-86)(59-87)(60-88)(61-62)(61-65)(62-66)(63-64)(63-67)(64-68)(65-85)(66-86)(67-87)(68-88)(69-95)(70-96)(71-97)(72-98)(73-99)(74-100)(75-101)(76-102)(77-78)(77-95)(78-96)(79-80)(79-97)(80-98)(81-82)(81-99)(82-100)(83-84)(83-101)(84-102)(85-86)(85-103)(86-104)(87-88)(87-105)(88-106)(89-95)(89-96)(89-103)(90-97)(90-98)(90-104)(91-99)(91-100)(91-105)(92-101)(92-102)(92-106)(93-113)(93-114)(93-115)(93-119)(94-116)(94-117)(94-118)(94-120)(103-121)(104-121)(105-121)(106-121)(107-119)(108-119)(109-119)(110-120)(111-120)(112-120)' +# --- +# name: test_regression[methane] + 'CH4/(1-5)(2-5)(3-5)(4-5)' +# --- +# name: test_regression[n16_a100_in_P2_1_c] + 'C15H24Cl2N4O2Zn/(1-25)(2-26)(3-27)(4-29)(5-29)(6-29)(7-30)(8-30)(9-30)(10-31)(11-31)(12-31)(13-32)(14-32)(15-32)(16-33)(17-33)(18-33)(19-34)(20-34)(21-34)(22-38)(23-38)(24-38)(25-26)(25-35)(26-36)(27-28)(27-35)(28-36)(28-39)(29-40)(30-40)(31-41)(32-41)(33-42)(34-42)(35-40)(36-43)(37-41)(37-42)(37-43)(38-44)(39-44)(39-45)(43-48)(45-48)(46-48)(47-48)' +# --- +# name: test_regression[n16_a123_in_P2_1_2_1_2_1] + 'C13H34Cl2N4Zn/(1-36)(2-36)(3-36)(4-37)(5-37)(6-37)(7-36)(8-36)(9-36)(10-37)(11-37)(12-37)(13-35)(14-35)(15-35)(16-38)(17-38)(18-39)(19-39)(20-41)(21-41)(22-41)(23-42)(24-42)(25-42)(26-43)(27-43)(28-43)(29-44)(30-44)(31-44)(32-45)(33-50)(34-50)(35-46)(36-40)(37-40)(38-39)(38-45)(39-46)(40-45)(40-46)(41-48)(42-48)(43-49)(44-49)(45-51)(46-50)(47-48)(47-49)(47-51)(50-54)(51-54)(52-54)(53-54)' +# --- +# name: test_regression[n16_a19s_in_P-1_New_P21_c] + 'C13H19Br2N3O2Zn/(1-20)(2-21)(3-22)(4-23)(5-25)(6-25)(7-25)(8-26)(9-26)(10-26)(11-27)(12-27)(13-27)(14-28)(15-28)(16-28)(17-31)(18-31)(19-31)(20-21)(20-22)(21-23)(22-24)(23-29)(24-29)(24-32)(25-33)(26-33)(27-34)(28-34)(29-35)(30-33)(30-34)(30-35)(31-36)(32-36)(32-37)(35-38)(37-38)(38-39)(38-40)' +# --- +# name: test_regression[n16_a77sad1_in_P2_1] + 'C22H52Cl4N8Zn2/(1-53)(2-53)(3-53)(4-54)(5-54)(6-54)(7-55)(8-55)(9-55)(10-56)(11-56)(12-56)(13-57)(14-57)(15-57)(16-58)(17-58)(18-58)(19-59)(20-59)(21-60)(22-60)(23-61)(24-61)(25-62)(26-62)(27-69)(28-69)(29-69)(30-70)(31-70)(32-70)(33-69)(34-69)(35-69)(36-70)(37-70)(38-70)(39-71)(40-71)(41-72)(42-72)(43-71)(44-71)(45-72)(46-72)(47-65)(48-66)(49-79)(50-79)(51-80)(52-80)(53-63)(54-63)(55-64)(56-64)(57-67)(58-68)(59-61)(59-65)(60-62)(60-66)(61-67)(62-68)(63-65)(63-67)(64-66)(64-68)(65-81)(66-82)(67-79)(68-80)(69-75)(69-77)(70-76)(70-78)(71-72)(71-75)(71-77)(72-76)(72-78)(73-75)(73-76)(73-81)(74-77)(74-78)(74-82)(79-87)(80-88)(81-87)(82-88)(83-87)(84-87)(85-88)(86-88)' +# --- +# name: test_regression[n17_a41sad_in_P2_1_n] + 'C13H18Cl3N3O2Zn/(1-19)(2-20)(3-21)(4-23)(5-23)(6-23)(7-24)(8-24)(9-24)(10-25)(11-25)(12-25)(13-26)(14-26)(15-26)(16-29)(17-29)(18-29)(19-20)(19-27)(20-31)(21-22)(21-31)(22-27)(22-30)(23-32)(24-32)(25-33)(26-33)(27-34)(28-32)(28-33)(28-34)(29-35)(30-35)(30-36)(31-37)(34-40)(36-40)(38-40)(39-40)' +# --- +# name: test_regression[n17_a96-1_in_P2_1] + 'C16H34Cl2N6Zn/(1-35)(2-35)(3-36)(4-36)(5-37)(6-37)(7-38)(8-38)(9-39)(10-39)(11-39)(12-40)(13-40)(14-40)(15-41)(16-41)(17-41)(18-42)(19-42)(20-42)(21-43)(22-43)(23-43)(24-44)(25-44)(26-44)(27-45)(28-45)(29-45)(30-46)(31-46)(32-46)(33-47)(34-48)(35-36)(35-37)(36-38)(37-47)(38-48)(39-51)(40-51)(41-52)(42-52)(43-53)(44-53)(45-54)(46-54)(47-48)(47-55)(48-56)(49-51)(49-52)(49-55)(50-53)(50-54)(50-56)(55-59)(56-59)(57-59)(58-59)' +# --- +# name: test_regression[n17_b82sad_in_P2_1_n] + 'C14H21Cl2N3O2Zn/(1-22)(2-22)(3-22)(4-23)(5-24)(6-25)(7-28)(8-28)(9-28)(10-29)(11-29)(12-29)(13-30)(14-30)(15-30)(16-31)(17-31)(18-31)(19-34)(20-34)(21-34)(22-26)(23-25)(23-26)(24-26)(24-27)(25-32)(27-32)(27-35)(28-36)(29-36)(30-37)(31-37)(32-38)(33-36)(33-37)(33-38)(34-39)(35-39)(35-40)(38-43)(40-43)(41-43)(42-43)' +# --- +# name: test_regression[nButan] + 'C4H10/(1-11)(2-11)(3-11)(4-12)(5-12)(6-12)(7-13)(8-13)(9-14)(10-14)(11-13)(12-14)(13-14)' +# --- +# name: test_regression[nHexan] + 'C6H14/(1-15)(2-15)(3-15)(4-16)(5-16)(6-16)(7-17)(8-17)(9-18)(10-18)(11-19)(12-19)(13-20)(14-20)(15-17)(16-18)(17-19)(18-20)(19-20)' +# --- +# name: test_regression[nPentan] + 'C5H12/(1-13)(2-13)(3-13)(4-14)(5-14)(6-14)(7-15)(8-15)(9-16)(10-16)(11-17)(12-17)(13-15)(14-16)(15-17)(16-17)' +# --- +# name: test_regression[naphthalene] + 'C10H8/(1-9)(2-10)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-10)(9-13)(10-14)(11-12)(11-15)(12-16)(13-17)(14-18)(15-17)(16-18)(17-18)' +# --- +# name: test_regression[nitrobenzene] + 'C6H5NO2/(1-6)(2-7)(3-8)(4-9)(5-10)(6-7)(6-8)(7-9)(8-10)(9-11)(10-11)(11-12)(12-13)(12-14)' +# --- +# name: test_regression[norbornadiene] + 'C7H8/(1-9)(2-10)(3-11)(4-12)(5-13)(6-13)(7-14)(8-15)(9-10)(9-14)(10-15)(11-12)(11-14)(12-15)(13-14)(13-15)' +# --- +# name: test_regression[phen_HCl_H2O] + 'C12H11ClN2O/(1-12)(2-13)(3-14)(4-15)(5-16)(6-17)(7-20)(8-21)(9-25)(10-26)(11-26)(12-13)(12-18)(13-19)(14-16)(14-18)(15-17)(15-19)(16-20)(17-21)(18-22)(19-23)(20-24)(21-25)(22-23)(22-24)(23-25)' +# --- +# name: test_regression[phenylpyridine] + 'C11H9N/(1-10)(2-11)(3-12)(4-13)(5-14)(6-15)(7-16)(8-17)(9-19)(10-11)(10-12)(11-14)(12-15)(13-16)(13-17)(14-18)(15-18)(16-19)(17-20)(18-20)(19-21)(20-21)' +# --- +# name: test_regression[proline] + 'C5H9NO2/(1-10)(2-10)(3-11)(4-11)(5-12)(6-12)(7-13)(8-15)(9-17)(10-11)(10-12)(11-13)(12-15)(13-14)(13-15)(14-16)(14-17)' +# --- +# name: test_regression[q17_a14sadm_in_Pbca] + 'C15H24Cl2N4O2Zn/(1-25)(2-26)(3-27)(4-29)(5-29)(6-29)(7-30)(8-30)(9-30)(10-31)(11-31)(12-31)(13-32)(14-32)(15-32)(16-33)(17-33)(18-33)(19-34)(20-34)(21-34)(22-38)(23-38)(24-38)(25-26)(25-28)(26-35)(27-35)(27-36)(28-36)(28-39)(29-40)(30-40)(31-41)(32-41)(33-42)(34-42)(35-40)(36-43)(37-41)(37-42)(37-43)(38-44)(39-44)(39-45)(43-48)(45-48)(46-48)(47-48)' +# --- +# name: test_regression[q17_a37sadm_in_P1_New_P21] + 'C22H52Br4N8Zn2/(1-53)(2-53)(3-53)(4-54)(5-54)(6-54)(7-55)(8-55)(9-55)(10-56)(11-56)(12-56)(13-57)(14-57)(15-57)(16-58)(17-58)(18-58)(19-59)(20-59)(21-60)(22-60)(23-61)(24-61)(25-62)(26-62)(27-69)(28-69)(29-69)(30-70)(31-70)(32-70)(33-69)(34-69)(35-69)(36-70)(37-70)(38-70)(39-71)(40-71)(41-72)(42-72)(43-71)(44-71)(45-72)(46-72)(47-65)(48-66)(49-79)(50-79)(51-80)(52-80)(53-63)(54-63)(55-64)(56-64)(57-67)(58-68)(59-61)(59-65)(60-62)(60-66)(61-67)(62-68)(63-65)(63-67)(64-66)(64-68)(65-81)(66-82)(67-79)(68-80)(69-75)(69-77)(70-76)(70-78)(71-72)(71-75)(71-77)(72-76)(72-78)(73-75)(73-76)(73-81)(74-77)(74-78)(74-82)(79-83)(80-84)(81-83)(82-84)(83-85)(83-86)(84-87)(84-88)' +# --- +# name: test_regression[qv043_in_P2_1_New_Pca21] + 'C20H38Cl4N8Zn2/(1-39)(2-39)(3-40)(4-40)(5-41)(6-41)(7-41)(8-42)(9-42)(10-42)(11-43)(12-43)(13-43)(14-44)(15-44)(16-44)(17-49)(18-49)(19-50)(20-50)(21-52)(22-52)(23-51)(24-51)(25-53)(26-53)(27-54)(28-54)(29-55)(30-55)(31-56)(32-56)(33-45)(33-47)(34-45)(34-47)(35-45)(35-47)(36-46)(36-48)(37-46)(37-48)(38-46)(38-48)(39-53)(39-55)(40-54)(40-56)(41-59)(42-60)(43-61)(44-62)(45-65)(46-65)(47-66)(48-66)(49-50)(49-59)(50-60)(51-52)(51-61)(52-62)(53-63)(54-64)(55-65)(56-66)(57-59)(57-60)(57-63)(58-61)(58-62)(58-64)(63-71)(64-72)(65-71)(66-72)(67-71)(68-71)(69-72)(70-72)' +# --- +# name: test_regression[ro007_in_P2_1_2_1_2_1] + 'C9H22Cl2N4Zn/(1-23)(2-23)(3-23)(4-24)(5-24)(6-24)(7-25)(8-25)(9-25)(10-26)(11-26)(12-26)(13-27)(14-27)(15-27)(16-28)(17-28)(18-28)(19-29)(20-29)(21-30)(22-30)(23-32)(24-32)(25-33)(26-33)(27-35)(28-35)(29-30)(29-34)(30-35)(31-32)(31-33)(31-34)(34-38)(35-38)(36-38)(37-38)' +# --- +# name: test_regression[rv006_in_P2_1_c] + 'C10H24Cl2N4Zn/(1-25)(2-25)(3-26)(4-26)(5-26)(6-27)(7-27)(8-27)(9-28)(10-28)(11-28)(12-29)(13-29)(14-29)(15-30)(16-30)(17-30)(18-31)(19-31)(20-31)(21-32)(22-32)(23-33)(24-33)(25-32)(25-33)(26-35)(27-35)(28-36)(29-36)(30-38)(31-38)(32-37)(33-38)(34-35)(34-36)(34-37)(37-41)(38-41)(39-41)(40-41)' +# --- +# name: test_regression[rv160_in_P2_1_n] + 'C9H20Cl2N4Zn/(1-21)(2-21)(3-21)(4-22)(5-22)(6-22)(7-23)(8-23)(9-23)(10-24)(11-24)(12-24)(13-25)(14-25)(15-26)(16-26)(17-27)(18-27)(19-28)(20-28)(21-30)(22-31)(23-33)(24-33)(25-26)(25-30)(26-31)(27-28)(27-32)(28-33)(29-30)(29-31)(29-32)(32-36)(33-36)(34-36)(35-36)' +# --- +# name: test_regression[rv202_in_P2_1_c] + 'C13H22Cl2N4Zn/(1-23)(2-24)(3-25)(4-26)(5-27)(6-27)(7-27)(8-28)(9-28)(10-28)(11-29)(12-29)(13-29)(14-30)(15-30)(16-30)(17-31)(18-31)(19-31)(20-32)(21-32)(22-32)(23-24)(23-25)(24-26)(25-33)(26-34)(27-36)(28-36)(29-37)(30-37)(31-39)(32-39)(33-34)(33-38)(34-39)(35-36)(35-37)(35-38)(38-42)(39-42)(40-42)(41-42)' +# --- +# name: test_regression[rv222_in_P2_1_2_1_2_1] + 'C13H20Cl2N4Zn/(1-21)(2-22)(3-23)(4-24)(5-25)(6-25)(7-25)(8-26)(9-26)(10-26)(11-27)(12-27)(13-27)(14-28)(15-28)(16-28)(17-29)(18-29)(19-30)(20-30)(21-22)(21-23)(22-24)(23-31)(24-32)(25-34)(26-35)(27-37)(28-37)(29-30)(29-34)(30-35)(31-32)(31-36)(32-37)(33-34)(33-35)(33-36)(36-40)(37-40)(38-40)(39-40)' +# --- +# name: test_regression[tautomer1-amide] + 'C5H11NO/(1-12)(2-12)(3-12)(4-13)(5-13)(6-13)(7-14)(8-14)(9-15)(10-15)(11-17)(12-14)(13-15)(14-16)(15-17)(16-17)(16-18)' +# --- +# name: test_regression[tautomer2-enol] + 'C5H11NO/(1-12)(2-12)(3-12)(4-13)(5-13)(6-13)(7-14)(8-14)(9-15)(10-15)(11-18)(12-14)(13-15)(14-16)(15-17)(16-17)(16-18)' +# --- +# name: test_regression[terephthalic_acid] + 'C8H6O4/(1-7)(2-8)(3-9)(4-10)(5-17)(6-18)(7-8)(7-11)(8-12)(9-10)(9-11)(10-12)(11-13)(12-14)(13-15)(13-17)(14-16)(14-18)' +# --- +# name: test_regression[tnt] + 'C6H3N3O6/(1-4)(2-5)(3-6)(4-7)(4-8)(5-7)(5-9)(6-8)(6-9)(7-10)(8-11)(9-12)(10-13)(10-14)(11-15)(11-16)(12-17)(12-18)' +# --- +# name: test_regression[toluene] + 'C7H8/(1-9)(2-9)(3-9)(4-10)(5-11)(6-12)(7-13)(8-14)(9-15)(10-11)(10-12)(11-13)(12-14)(13-15)(14-15)' +# --- +# name: test_regression[tpp] + 'C20H14N4/(1-15)(2-16)(3-17)(4-18)(5-19)(6-20)(7-21)(8-22)(9-23)(10-24)(11-25)(12-26)(13-37)(14-38)(15-16)(15-27)(16-28)(17-18)(17-29)(18-30)(19-21)(19-31)(20-22)(20-32)(21-33)(22-34)(23-27)(23-31)(24-28)(24-32)(25-29)(25-33)(26-30)(26-34)(27-35)(28-35)(29-36)(30-36)(31-37)(32-38)(33-37)(34-38)' +# --- +# name: test_regression[tv027_0m_in_P2_1] + 'C20H38Cl2N6OZn/(1-39)(2-39)(3-40)(4-40)(5-41)(6-41)(7-42)(8-42)(9-43)(10-43)(11-44)(12-44)(13-45)(14-45)(15-45)(16-46)(17-46)(18-46)(19-47)(20-47)(21-47)(22-48)(23-48)(24-48)(25-49)(26-49)(27-50)(28-50)(29-51)(30-51)(31-52)(32-52)(33-53)(34-54)(35-57)(36-57)(37-58)(38-58)(39-40)(39-41)(40-42)(41-53)(42-54)(43-44)(43-57)(44-58)(45-59)(46-60)(47-61)(48-62)(49-50)(49-59)(50-60)(51-52)(51-61)(52-62)(53-54)(53-63)(54-64)(55-59)(55-60)(55-63)(56-61)(56-62)(56-64)(57-65)(58-65)(63-68)(64-68)(66-68)(67-68)' +# --- +# name: test_regression[tv217_p1_in_P1_New_P-1] + 'C14H24Cl2N6OZn/(1-25)(2-25)(3-26)(4-26)(5-27)(6-27)(7-27)(8-28)(9-28)(10-28)(11-29)(12-29)(13-30)(14-30)(15-31)(16-31)(17-32)(18-32)(19-33)(20-34)(21-37)(22-37)(23-38)(24-38)(25-39)(26-40)(27-41)(28-42)(29-31)(29-39)(30-32)(30-40)(31-41)(32-42)(33-34)(33-37)(33-43)(34-38)(34-44)(35-39)(35-41)(35-43)(36-40)(36-42)(36-44)(37-45)(38-45)(43-48)(44-48)(46-48)(47-48)' +# --- +# name: test_regression[tv241_0m_in_P2_1_n] + 'C14H30Cl2N6OZn/(1-31)(2-31)(3-31)(4-32)(5-32)(6-32)(7-33)(8-33)(9-33)(10-34)(11-34)(12-34)(13-35)(14-35)(15-35)(16-36)(17-36)(18-36)(19-37)(20-37)(21-37)(22-38)(23-38)(24-38)(25-39)(26-40)(27-43)(28-43)(29-44)(30-44)(31-45)(32-45)(33-46)(34-46)(35-47)(36-47)(37-48)(38-48)(39-40)(39-43)(39-49)(40-44)(40-50)(41-45)(41-46)(41-49)(42-47)(42-48)(42-50)(43-51)(44-51)(49-54)(50-54)(52-54)(53-54)' +# --- +# name: test_regression[tv295_0m_in_P2_1_c] + 'C43Cl2Zn/(2-6)(3-9)(4-21)(5-23)(6-10)(7-8)(7-19)(8-26)(9-29)(10-27)(11-12)(11-27)(12-27)(13-20)(13-28)(14-18)(14-30)(15-18)(15-30)(16-22)(16-29)(17-34)(17-41)(18-30)(19-20)(19-28)(20-28)(21-31)(21-32)(22-29)(22-34)(23-32)(23-33)(24-26)(24-28)(24-39)(25-27)(25-33)(25-39)(26-40)(29-34)(30-35)(31-32)(31-33)(31-38)(32-33)(32-38)(33-38)(34-35)(34-41)(35-40)(35-41)(35-43)(36-45)(37-39)(37-46)(38-46)(39-46)(40-41)(40-43)(40-46)(41-43)(41-46)(42-44)(42-46)(43-45)(43-46)(44-46)(45-46)' +# --- +# name: test_regression[tv342_in_P1_New_P-1] + 'C16H34Cl2N6Zn/(1-35)(2-35)(3-36)(4-36)(5-37)(6-37)(7-38)(8-38)(9-39)(10-39)(11-39)(12-40)(13-40)(14-40)(15-41)(16-41)(17-41)(18-42)(19-42)(20-42)(21-43)(22-43)(23-43)(24-44)(25-44)(26-44)(27-45)(28-45)(29-45)(30-46)(31-46)(32-46)(33-47)(34-48)(35-36)(35-37)(36-47)(37-48)(38-47)(38-48)(39-51)(40-51)(41-52)(42-52)(43-53)(44-53)(45-54)(46-54)(47-55)(48-56)(49-51)(49-52)(49-55)(50-53)(50-54)(50-56)(55-59)(56-59)(57-59)(58-59)' +# --- +# name: test_regression[tv356_0m_in_P2_1_n] + 'C16H30Cl2N6Zn/(1-31)(2-31)(3-32)(4-32)(5-33)(6-33)(7-34)(8-34)(9-35)(10-35)(11-35)(12-36)(13-36)(14-36)(15-37)(16-37)(17-37)(18-38)(19-38)(20-38)(21-39)(22-39)(23-40)(24-40)(25-41)(26-41)(27-42)(28-42)(29-43)(30-44)(31-32)(31-33)(32-43)(33-44)(34-43)(34-44)(35-47)(36-48)(37-49)(38-50)(39-40)(39-47)(40-48)(41-42)(41-49)(42-50)(43-51)(44-52)(45-47)(45-48)(45-51)(46-49)(46-50)(46-52)(51-55)(52-55)(53-55)(54-55)' +# --- +# name: test_regression[water-d1_1] + 'H2O/(1-3)(2-3)/(2:mass=2)' +# --- +# name: test_regression[water-d1_3] + 'H2O/(1-3)(2-3)/(2:mass=2)' +# --- +# name: test_regression[water-d2] + 'H2O/(1-3)(2-3)/(1:mass=2)(2:mass=2)' +# --- +# name: test_regression[water-t2] + 'H2O/(1-3)(2-3)/(1:mass=3)(2:mass=3)' +# --- +# name: test_regression[water] + 'H2O/(1-3)(2-3)' +# --- +# name: test_regression[zeise_salz] + 'C2H4Cl3Pt/(1-5)(2-5)(3-6)(4-6)(5-6)(5-10)(6-10)(7-10)(8-10)(9-10)' +# --- diff --git a/tests/test_serialization.py b/tests/test_serialization.py index be1d2bf..aefbd13 100644 --- a/tests/test_serialization.py +++ b/tests/test_serialization.py @@ -1,60 +1,13 @@ -from tucan.io import graph_from_file from tucan.serialization import serialize_molecule from tucan.canonicalization import canonicalize_molecule -from pathlib import Path -import pytest -@pytest.mark.parametrize( - "m, expected_serialization", - [ - ( - "Bicyclo[5.1.0]octa-1(7)-ene-8-one", - "C8H10O/(1-11)(2-11)(3-12)(4-12)(5-13)(6-13)(7-14)(8-14)(9-15)(10-15)(11-12)(11-13)(12-14)(13-15)(14-16)(15-17)(16-17)(16-18)(17-18)(18-19)", - ), - ( - "ferrocene", - "C10H10Fe/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-13)(11-21)(12-14)(12-21)(13-15)(13-21)(14-15)(14-21)(15-21)(16-17)(16-18)(16-21)(17-19)(17-21)(18-20)(18-21)(19-20)(19-21)(20-21)", - ), - ( - "chromocene-multi-attachment", - "C10H10Cr/(1-11)(2-12)(3-13)(4-14)(5-15)(6-16)(7-17)(8-18)(9-19)(10-20)(11-12)(11-13)(11-21)(12-14)(12-21)(13-15)(13-21)(14-15)(14-21)(15-21)(16-17)(16-18)(16-21)(17-19)(17-21)(18-20)(18-21)(19-20)(19-21)(20-21)", - ), - ( - "bipyridine", - "C10H8N2/(1-9)(2-10)(3-11)(4-12)(5-13)(6-14)(7-15)(8-16)(9-11)(9-13)(10-12)(10-14)(11-15)(12-16)(13-17)(14-18)(15-19)(16-20)(17-18)(17-19)(18-20)", - ), - ( - "cf3alkyne", - "C6H5F3O2/(1-6)(2-6)(3-6)(4-9)(5-9)(6-9)(7-8)(7-10)(8-11)(9-13)(10-12)(10-13)(11-14)(11-15)(11-16)", - ), - ( - "tnt", - "C6H3N3O6/(1-4)(2-5)(3-6)(4-7)(4-8)(5-7)(5-9)(6-8)(6-9)(7-10)(8-11)(9-12)(10-13)(10-14)(11-15)(11-16)(12-17)(12-18)", - ), - ( - "TEMPO", - "C9H18NO/(1-19)(2-19)(3-19)(4-20)(5-20)(6-20)(7-21)(8-21)(9-21)(10-22)(11-22)(12-22)(13-23)(14-23)(15-24)(16-24)(17-25)(18-25)(19-26)(20-26)(21-27)(22-27)(23-24)(23-25)(24-26)(25-27)(26-28)(27-28)(28-29)/(29:rad=2)", - ), - ( - "water-d1_1", - "H2O/(1-3)(2-3)/(2:mass=2)", - ), - ( - "water-d1_3", - "H2O/(1-3)(2-3)/(2:mass=2)", - ), - ( - "water-d2", - "H2O/(1-3)(2-3)/(1:mass=2)(2:mass=2)", - ), - ( - "water-t2", - "H2O/(1-3)(2-3)/(1:mass=3)(2:mass=3)", - ), - ], -) -def test_regression(m, expected_serialization): - m = graph_from_file((Path(f"tests/molfiles/{m}/{m}.mol"))) +def test_regression(m, snapshot): + """ + Generate TUCAN strings for all test molfiles and match them against the + snapshot file tests/__snapshots__/test_serialization.ambr. + + Run `pytest --snapshot-update` to update the snapshot file. + """ m_serialized = serialize_molecule(canonicalize_molecule(m)) - assert m_serialized == expected_serialization + assert m_serialized == snapshot