ss-master: added logs

tests/cgenff/global_chem_test/1/log/trial.log

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+Compound Success: CO , IUPAC Name: serine
+Compound Success: CCC(O)=O , IUPAC Name: glutamic
+Compound Success: C(C)([H])O , IUPAC Name: threonine
+Compound Success: C(CC)([H])C , IUPAC Name: isoleucine
+Compound Success: C2CCCN2 , IUPAC Name: proline
+Compound Success: CC1=CNC=N1 , IUPAC Name: histidine
+Compound Success: C , IUPAC Name: alanine
+Compound Success: CCC(N)=O , IUPAC Name: asparagine
+Compound Success: CS , IUPAC Name: cysteine
+Compound Success: C(C)C , IUPAC Name: valine
+Compound Success: CC(C)C , IUPAC Name: leucine
+Compound Success: CC(O)=O , IUPAC Name: aspartic
+Compound Success: CCC1=CNC2=C1C=CC=C2 , IUPAC Name: tryptophan
+Compound Success: CCCCNC(N)=N , IUPAC Name: arginine
+Compound Success: CCCCN , IUPAC Name: lysine
+Compound Success: CC1=CC=CC=C1 , IUPAC Name: phenylalanine
+Compound Success: CC1=CC=C(O)C=C1 , IUPAC Name: tyrosine
+Compound Success: CCC(N)=O , IUPAC Name: glutamine
+Compound Success: CCSC , IUPAC Name: methionine

tests/cgenff/global_chem_test/10/log/trial.log

@@ -0,0 +1,8 @@
+Compound Success: C1=NC=NN1 , IUPAC Name: 1,2,4-triazole
+Compound Success: C1=CN=CN1 , IUPAC Name: imidazole
+Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine
+Compound Success: CC1=NC=CN1 , IUPAC Name: 2-methylimidazole
+Compound Success: CN1C=NC=C1 , IUPAC Name: 1-methylimidazole
+Compound Success: NC(N1)=NC2=C(N=CN2)C1=O , IUPAC Name: guanine
+Compound Success: O=C1N=C(N)C=CN1 , IUPAC Name: cytosine
+Compound Success: NC1=NC=NC2=C1N=CN2 , IUPAC Name: adenine

tests/cgenff/global_chem_test/12/log/trial.log

@@ -0,0 +1,29 @@
+Compound Failed: O=S(N)=O , IUPAC Name: sulfonamide
+Compound Success: CC(CCl)=O , IUPAC Name: alpha-halomethyl
+Compound Success: [N-]=C=S , IUPAC Name: isothicyanate
+Compound Success: C[N+]1=CC=CO1 , IUPAC Name: n-methyl
+Compound Failed: NC(C=C=C)=O , IUPAC Name: allenamide
+Compound Success: O=C(C)[H] , IUPAC Name: aldehyde
+Compound Success: C#CC(N)=O , IUPAC Name: propiolamide
+Compound Success: O=S(C12CC1C2)(C3=CC=CC=C3)=O , IUPAC Name: arylsulfonyl
+Compound Success: O=C(C)C(C#N)=C , IUPAC Name: cyanoenone
+Compound Success: O1NC1 , IUPAC Name: oxaziridine
+Compound Success: NC(CCl)=O , IUPAC Name: alpha-haloamide
+Compound Success: O=S(OCCCCC)(F)=O , IUPAC Name: aryl
+Compound Success: C1CO1 , IUPAC Name: epoxide
+Compound Success: C=CC(N)=O , IUPAC Name: acrylamide
+Compound Success: NC#N , IUPAC Name: cyanamide
+Compound Success: C#CCC(N)=O , IUPAC Name: propargylamide
+Compound Success: NC(/C=C/CC(OC)=O)=O , IUPAC Name: fumarate
+Compound Failed: CS=O , IUPAC Name: sulfone
+Compound Success: O=C(C1=CC=CC=C1B(O)O)C , IUPAC Name: 2-carbonyl
+Compound Success: O=C(CCl)OC , IUPAC Name: alpha-haloester
+Compound Success: CC[N+]([O-])=O , IUPAC Name: nitroalkane
+Compound Success: O=C(C)C , IUPAC Name: ketone
+Compound Success: C#CC#N , IUPAC Name: propiolonitrile
+Compound Failed: O=S(F)=O , IUPAC Name: sulfonyl
+Compound Success: CBr , IUPAC Name: haloalkane
+Compound Success: N#CC , IUPAC Name: nitrile
+Compound Success: CC(OC)=O , IUPAC Name: ester
+Compound Success: N1CC1 , IUPAC Name: aziridine
+Compound Success: N=S(F)(F)=O , IUPAC Name: sulfonimidoyl

tests/cgenff/global_chem_test/15/log/trial.log

@@ -0,0 +1,22 @@
+Compound Success: CC=O , IUPAC Name: aldehyde
+Compound Success: CC#N , IUPAC Name: acetonitrile
+Compound Success: C/C=C/C#N , IUPAC Name: crotononitrile
+Compound Success: O=C(C=CC1=O)N1CC , IUPAC Name: n-ethylmaleimide
+Compound Success: COC(C#C)=O , IUPAC Name: methyl
+Compound Success: CNC(C=C)=O , IUPAC Name: methylacrylamide
+Compound Success: CC(CBr)=O , IUPAC Name: bromoacetone
+Compound Success: C/C=C/C(OCC)=O , IUPAC Name: ethyl
+Compound Success: CC#C , IUPAC Name: prop-1-yne
+Compound Success: CNC(CCl)=O , IUPAC Name: n-methylchloroacetamide
+Compound Success: CN1C(C=CC1=O)=O , IUPAC Name: n-methylmaleimide
+Compound Success: CN=C=S , IUPAC Name: isothiocyanatomethane
+Compound Success: CNC(C(C)Br)=O , IUPAC Name: n-methyl-2-bromopropanamide
+Compound Success: CC=C , IUPAC Name: prop-1-ene
+Compound Success: CC#CC(OC)=O , IUPAC Name: methyl
+Compound Success: COC(C=C)=O , IUPAC Name: methylCompound Success: CC1OC1 , IUPAC Name: 2-methyloxirane
+Compound Success: N#CC(C(N)=O)=C , IUPAC Name: 2-cyanoacrylamide
+Compound Success: CS , IUPAC Name: methylsulfane
+Compound Success: CF , IUPAC Name: fluoromethane
+Compound Success: C/C=C/C(N)=O , IUPAC Name: crotonamide
+Compound Success: CNC(C(C)Cl)=O , IUPAC Name: n-methyl-2-chloropropanamide
+Compound Success: CCN=C=S , IUPAC Name: isothiocyanatoethane

tests/cgenff/global_chem_test/16/log/trial.log

@@ -0,0 +1,29 @@
+Compound Success: C12=CC=CC=C1OC=C2 , IUPAC Name: benzofuran
+Compound Success: S=C1NC=CCN1 , IUPAC Name: 3,4-dihydropyrimidine-2(1H)-thione
+Compound Success: C12=CC=CC=C1CCN2 , IUPAC Name: indoline
+Compound Success: C12=CC=CC=C1C=NC=N2 , IUPAC Name: quinazoline
+Compound Success: C1(N2CCNCC2)=CC=CC=C1 , IUPAC Name: phenylpiperazine
+Compound Success: O=C(N1)SCC1=O , IUPAC Name: thiazolidine-2,4-dione
+Compound Success: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3 , IUPAC Name: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
+Compound Success: C12=CC=CC=C1C=CN2 , IUPAC Name: indole
+Compound Success: C12=CC=CC=C1NC=N2 , IUPAC Name: benzimidazole
+Compound Success: C12=CC=CC=C1C=NC=C2 , IUPAC Name: isoquinoline
+Compound Success: C12=CC=CC=C1SC=C2 , IUPAC Name: benzothiophene
+Compound Success: NC1=CC=CN=N1 , IUPAC Name: aminopyridazine
+Compound Success: OCC1OC(O)C(O)C(O)C1O , IUPAC Name: 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
+Compound Success: O=C1NC=NC2=CC=CC=C21 , IUPAC Name: 4-hydroxyquinazoline
+Compound Success: C1(C=CC=C2)=C2NC(C=CC=C3)=C3C=N1 , IUPAC Name: 5H-dibenzo[b,e][1,4]diazepineCompound Success: C1=CNC=CC1 , IUPAC Name: 1,4-dihydropyridine
+Compound Success: C12=CC=CC=C1C=CC=N2 , IUPAC Name: quinoline
+Compound Success: C12=CC=CC=C1CCNC2 , IUPAC Name: 1,2,3,4-tetrahydroisoquinoline
+Compound Success: N1(CC2=CC=CC=C2)CCCCC1 , IUPAC Name: benzylpiperidine
+Compound Success: O=C1C=COC2=CC=CC=C21 , IUPAC Name: chromone
+Compound Success: C12=CC=CC=C1CCCN2 , IUPAC Name: 1,2,3,4-tetrahydroquinoline
+Compound Success: C12=CC=CC=C1N=CC=N2 , IUPAC Name: quinoxaline
+Compound Success: C1(C2=CC=CC=C2)=CC=CC=C1 , IUPAC Name: biphenyl
+Compound Success: C1(C2=CC=CC=C2C3=NN=NN3)=CC=CC=C1 , IUPAC Name: 2-(tetrazol-5-yl)biphenyl
+Compound Success: O=C1N(C2CCNCC2)C3=CC=CC=C3N1 , IUPAC Name: 1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one
+Compound Success: O=C1OC2=CC=CC=C2C=C1 , IUPAC Name: 2H-chromen-2-one
+Compound Success: C12=CC=CC=C1OC=N2 , IUPAC Name: benzo[d]oxazole
+Compound Success: C1(C2CCNCC2)=CC=CC=C1 , IUPAC Name: 4-phenylpiperidine
+Compound Success: C12=NC=NC=C1NC=N2 , IUPAC Name: purine
+Compound Success: O=C1NC=CCN1 , IUPAC Name: 3,4-dihydropyrimidin-2(1H)-one

tests/cgenff/global_chem_test/17/log/trial.log

@@ -0,0 +1,33 @@
+Compound Success: C1=C(C=C(C(=C1Cl)O)Cl)Cl , IUPAC Name: 2,4,6-trichlorophenol
+Compound Success: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl , IUPAC Name: clofenotane
+Compound Success: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O , IUPAC Name: bisphenol
+Compound Success: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C , IUPAC Name: paraquat
+Compound Success: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: lindane
+Compound Success: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 3,3′,4,4′,5-pentachlorobiphenyl
+Compound Success: C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,6,6′-hexachlorobiphenyl
+Compound Success: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,5,5′-hexachlorobiphenyl
+Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene
+Compound Success: C1=CC=C(C=C1)O , IUPAC Name: phenol
+Compound Success: C1=CC=C2C=CC=CC2=C1 , IUPAC Name: naphthalene
+Compound Success: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O , IUPAC Name: fumonisin-B1
+Compound Success: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 , IUPAC Name: xearalenone
+Compound Success: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C , IUPAC Name: diazinon
+Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene
+Compound Success: C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,3,3′,4,4′,5′-hexachlorobiphenyl
+Compound Success: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O , IUPAC Name: 2,4-dichlorophenoxyacetic
+Compound Success: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl , IUPAC Name: 3,4,3′,4′-tetrachlorobiphenyl
+Compound Success: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 , IUPAC Name: pyrene
+Compound Success: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: dieldrin
+Compound Success: c1cc(ccc1Cc2ccc(cc2)O)O , IUPAC Name: bisphenol
+Compound Success: C(N)P(=O)(O)O , IUPAC Name: aminomethylphosphonic
+Compound Success: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] , IUPAC Name: trifluralin
+Compound Success: C(C(=O)O)NCP(=O)(O)O , IUPAC Name: glyphosate
+Compound Success: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O , IUPAC Name: bisphenol
+Compound Success: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 , IUPAC Name: benz[e]acephenanthrylene
+Compound Success: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO , IUPAC Name: deoxynivalenol
+Compound Success: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 , IUPAC Name: benzo[a]pyrene
+Compound Success: CC(C)(C=NOC(=O)NC)SC , IUPAC Name: aldicarb
+Compound Success: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC , IUPAC Name: linuron
+Compound Success: C1=CC=C(C(=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl , IUPAC Name: 2,2′,4,4′,5,6′-hexachlorobiphenyl
+Compound Success: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl , IUPAC Name: chlorpyriphos
+Compound Success: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 , IUPAC Name: aflatoxin-B1

tests/cgenff/global_chem_test/2/log/trial.log

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+Compound Success: O=C1NCCC1 , IUPAC Name: pyrrolidin-2-one
+Compound Success: C12=CC=CC=C1C=CO2 , IUPAC Name: benzofuran
+Compound Success: N1CCCCC1 , IUPAC Name: piperidine
+Compound Success: C1(C=CC=C2)=C2CCCC1 , IUPAC Name: tetrahydronaphthalene
+Compound Success: C12=CC=CC=C1C=NC=N2 , IUPAC Name: quinazolineCompound Success: O1CCCCC1 , IUPAC Name: oxane
+Compound Success: CCC[C@H]1CCCCC1[C@@H]2C[C@H](CCC3)C3CC2 , IUPAC Name: hexadecahydro-1H-cyclopenta[a]phenanthrene
+Compound Success: O=C1C=CC(C2C[C@H](CCC3)C3CC2)C(CCC)=C1 , IUPAC Name: 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
+Compound Success: C12=CC=CC=C1C=CS2 , IUPAC Name: benzo[b]thiophene
+Compound Success: C1CCNC1 , IUPAC Name: pyrrolidine
+Compound Success: O=S1(NCNC2=C1C=CC=C2)=O , IUPAC Name: 3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine
+Compound Success: C1=CC=CC=C1 , IUPAC Name: benzeneCompound Success: N1=CN=CN1 , IUPAC Name: 1H-1,2,4-Triazole
+Compound Success: O=C(C=CO1)C2=C1C=CC=C2 , IUPAC Name: 4H-chromen-4-one
+Compound Success: O=C(C(C=C(CCCC1)C1=C2)=C2C3=O)C4=C3C=CC=C4 , IUPAC Name: 7,8,9,10-tetrahydrotetracene-5,12-dione
+Compound Success: O=C1N2C=CC[C@@H]2C1 , IUPAC Name: (R)-1-azabicyclo[3.2.0]hept-2-en-7-one
+Compound Success: C1=CCC=CN1 , IUPAC Name: 1,4-dihydropyridine
+Compound Success: C12=CC=CC=C1C=CC=C2 , IUPAC Name: naphthalene
+Compound Success: CCCC1=CC=CC=C1[C@@H]2C[C@H](CCC3)C3CC2 , IUPAC Name: 7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene
+Compound Success: O=C1OCCN1 , IUPAC Name: oxazolidinone
+Compound Success: C12=CC=CC=C1C3=C(C=CC=C3)C2 , IUPAC Name: 9H-fluorene
+Compound Success: C1(N2C(CN=C3)=NN=C2)=C3C=CC=C1 , IUPAC Name: 4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine
+Compound Success: O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41 , IUPAC Name: (4aR,5aR)-4a,5a,6,12a-tetrahydrotetracene-1,11(4H,5H)-dione
+Compound Success: C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2 , IUPAC Name: (3a1S,5aS,10bS)-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole
+Compound Success: C12=CC=CC=C1C=NN2 , IUPAC Name: 1H-indazole
+Compound Success: C1=NCCN1 , IUPAC Name: imidazoline
+Compound Success: C1(C=CS2)=C2CCNC1 , IUPAC Name: 4,5,6,7-tetrahydrothieno[3,2-c]pyridine
+Compound Success: O=C(NN1)CC1=O , IUPAC Name: pyrazolidine
+Compound Success: [C@@H]1(C2)[C@H]2CNC1 , IUPAC Name: (1R,5S)-3-azabicyclo[3.1.0]hexane
+Compound Success: O=S(C1=C2C=CC=C1)(NC=N2)=O , IUPAC Name: 2H-benzo[e][1,2,4]thiadiazine
+Compound Success: O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4 , IUPAC Name: (5aR,8aR)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
+Compound Success: O=C1N2CCS[C@@H]2C1 , IUPAC Name: (R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
+Compound Success: N1=NC=CN1 , IUPAC Name: 1H-1,2,3-triazole
+Compound Success: O=C(N1)CCC1=O , IUPAC Name: pyrrolidine-2,5-dione
+Compound Success: C1(CC2)CCN2CC1 , IUPAC Name: quinuclidine
+Compound Success: O=C1NC2=CC=CC=C2C1 , IUPAC Name: indolin-2-one
+Compound Success: C1CNCCO1 , IUPAC Name: morpholine
+Compound Success: O=C1C=CC([C@H]2CCC3[C@@H](CCC3)C2)C(CCC)=C1 , IUPAC Name: (9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
+Compound Success: O=C1CCC([C@@H]2C[C@H](CCC3)C3CC2)C(CCC)=C1 , IUPAC Name: 1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
+Compound Success: O=C1C[C@@H]2N1C=CCS2 , IUPAC Name: (R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
+Compound Success: O=C1C2=C(NC=N2)N=CN1 , IUPAC Name: 1,9-dihydro-6H-purin-6-one
+Compound Success: O=C(C=CC1=O)C2=C1C=CC=C2 , IUPAC Name: napthalene-1,4-dione
+Compound Success: C12=CC=CC=C1NC3=C(C=CC=C3)S2 , IUPAC Name: 10H-Phenothiazine
+Compound Success: O=C(CC1)NC2=C1C=CC=C2 , IUPAC Name: 3,4-dihydroquino-2(1H)-one
+Compound Success: C1=NC=CC=N1 , IUPAC Name: diazineCompound Success: C1CCOC1 , IUPAC Name: tetrahydrofuran
+Compound Success: O=C(CN1)NC1=O , IUPAC Name: imidazolidine-2,4-dione
+Compound Success: C1CCC1 , IUPAC Name: cyclobutane
+Compound Success: O=C1N=C2C=CC=CC2=CNC1 , IUPAC Name: 3,4-dihydro-2H-benzo[e][1,4]diazepin-2-one
+Compound Success: O=C(N1)CCCC1=O , IUPAC Name: piperidine-2,6-dione
+Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane
+Compound Success: C1=CC=CN1 , IUPAC Name: 1H-pyrrole
+Compound Success: O=C1NCC1 , IUPAC Name: azetidin-2-one
+Compound Success: C12=CC=CC=C1C=NO2 , IUPAC Name: benzo[d]isoxazole
+Compound Success: C1=CC=CS1 , IUPAC Name: thiophenyl
+Compound Success: C1=CC=CN=C1 , IUPAC Name: pyridine
+Compound Success: O1CCOC1 , IUPAC Name: 1,3-dioxolane
+Compound Success: O=C(N1)NC=CC1=O , IUPAC Name: pyrimidine-2,4(1H,3H)-dione
+Compound Success: C12=CC=CC=C1N=CN2 , IUPAC Name: 1H-benzo[d]imidazole
+Compound Success: C1CC1 , IUPAC Name: cyclopropane
+Compound Success: C1=CCCCC1 , IUPAC Name: cyclohexene
+Compound Success: O=C1N=CC=CN1 , IUPAC Name: pyrimidin-2(1H)-one
+Compound Success: C12=CC=CC=C1CCC3=C(C=CC=C3)N2 , IUPAC Name: 10,11-dihydro-5H-dibenzo[b,f]azepine
+Compound Success: O=C(C=CN1)C2=C1N=CC=C2 , IUPAC Name: 1,8-naphthyridin-4(1H)-one
+Compound Success: O=C(N1)CCCC1=O , IUPAC Name: 2,3-dihydro-1H-indene
+Compound Success: O=C(CS1)NC1=O , IUPAC Name: thiazolidine-2,4-dione
+Compound Success: C12=CC=CC=C1C=CN2 , IUPAC Name: indole
+Compound Success: O=C1OCC1 , IUPAC Name: oxetan-2-one
+Compound Success: C1=CN=CC=N1 , IUPAC Name: pyrazine
+Compound Success: N1CCNCC1 , IUPAC Name: piperazine
+Compound Success: C1NCCCCC1 , IUPAC Name: azepane
+Compound Success: N1=CC=CN1 , IUPAC Name: 1H-pyrazole
+Compound Success: N1=NN=C[N]1 , IUPAC Name: tetrazole
+Compound Success: C1CO1 , IUPAC Name: epoxide
+Compound Success: O=C1CCCC1 , IUPAC Name: cyclopentanone
+Compound Success: C1(CC(C2)C3)CC2CC3C1 , IUPAC Name: adamantane
+Compound Success: C12=CNC=NC1=NC=N2 , IUPAC Name: 1H-purine
+Compound Success: C12=CC=CC=C1C=CC=N2 , IUPAC Name: quinoline
+Compound Success: C1=NN=CS1 , IUPAC Name: 1,3,4-thiadiazole
+Compound Success: O=C1C2=C(C=CC=C2)NC=C1 , IUPAC Name: quinolin-4(1H)-one
+Compound Success: C1CCCC1 , IUPAC Name: cyclopentane
+Compound Success: C1=CC=CO1 , IUPAC Name: furan
+Compound Success: C1=CC=NO1 , IUPAC Name: isoxazole
+Compound Success: O=C1NNC=N1 , IUPAC Name: 1,2-dihydro-3H-1,2,4-triazol-3-one
+Compound Success: C12=CC=CC=C1CC3=C(C=CC=C3)S2 , IUPAC Name: 9H-thioxanthene
+Compound Success: C1=NC=CS1 , IUPAC Name: thiazole
+Compound Success: C1=NC=CN1 , IUPAC Name: imidazole
+Compound Success: C1(C=CC=C2)=C2CCNC1 , IUPAC Name: 1,2,3,4-tetrahydroisoquinoline
+Compound Success: C12=CCCC[C@@H]1CCC=C2 , IUPAC Name: (R)-1,2,3,7,8,8a-hexahydronaphthalene
+Compound Success: O=C(C(NC=N1)=C1N2)NC2=O , IUPAC Name: 3,7-dihydro-1H-purine-2,6-dione
+Compound Success: C12=CC=CC3=C1C(C[C@@H]4[C@@H]2CCCN4)=CN3 , IUPAC Name: (6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
+Compound Success: C12CCCC(CC2)N1 , IUPAC Name: 8-azabicyclo[3.2.1]octane

tests/cgenff/global_chem_test/3/log/trial.log

@@ -0,0 +1,13 @@
+Compound Success: CC1=NC=C(C(=C1O)CO)CO , IUPAC Name: b6
+Compound Success: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C , IUPAC Name: vitamin
+Compound Success: C1=CC(=CN=C1)C(=O)O , IUPAC Name: niacin
+Compound Success: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C , IUPAC Name: vitamin
+Compound Success: OCCC1=C(C)[N+](CC2=CN=C(C)N=C2N)=CS1 , IUPAC Name: thiamine
+Compound Success: CC(C)(CO)C(C(=O)NCCC(=O)O)O , IUPAC Name: pantothenic
+Compound Success: C(C(C1C(=C(C(=O)O1)O)O)O)O , IUPAC Name: vitamin
+Compound Success: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C , IUPAC Name: vitamin
+Compound Success: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 , IUPAC Name: biotin
+Compound Success: OC[C@H](O)[C@H](O)[C@H](O)CN(C(C=C1C)=C(C=C1C)N=C2C(N3)=O)C2=NC3=O , IUPAC Name: riboflavin
+Compound Success: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N , IUPAC Name: folate
+Compound Success: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C , IUPAC Name: vitamin
+Compound Success: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O , IUPAC Name: b12

tests/cgenff/global_chem_test/4/log/trial.log

@@ -0,0 +1,41 @@
+Compound Success: C1CCOC1 , IUPAC Name: tetrahydrofuran
+Compound Success: CC(C)(C)OC , IUPAC Name: tert-butyl
+Compound Success: CC(=O)O , IUPAC Name: acetic
+Compound Success: CC(=O)N(C)C , IUPAC Name: dimethylacetamide
+Compound Success: CC#N , IUPAC Name: acetonitrile
+Compound Success: CCCCCC , IUPAC Name: n-hexane
+Compound Failed: C(Cl)(Cl)Cl , IUPAC Name: chloroform
+Compound Success: CN(C)P(=O)(N(C)C)N(C)C , IUPAC Name: hexamethylphosphoramide
+Compound Success: CCO , IUPAC Name: ethanol
+Compound Success: CCCCC , IUPAC Name: n-pentane
+Compound Success: CC(C)O , IUPAC Name: 2-propanol
+Compound Success: C1CCNC1 , IUPAC Name: pyrrolidine
+Compound Success: C1=CC=NC=C1 , IUPAC Name: pyridine
+Compound Failed: O([Si](C)(C)C)[Si](C)(C)C , IUPAC Name: hexamethyldisiloxane
+Compound Success: COCCOC , IUPAC Name: 1,2-dimethoxyethane
+Compound Success: C(CO)O , IUPAC Name: ethylene
+Compound Success: C1COCCOCCOCCOCCOCCO1 , IUPAC Name: 18-crown-6
+Compound Success: CC1=C(C(=C(C(=C1C)C)C)C)C , IUPAC Name: hexamethylbenzene
+Compound Success: COCCOCCOC , IUPAC Name: diglyme
+Compound Success: CCOC(=O)C , IUPAC Name: ethyl
+Compound Success: CC(=O)C , IUPAC Name: acetone
+Compound Success: CC(C)(C)O , IUPAC Name: tert-butyl
+Compound Success: C1COCCO1 , IUPAC Name: dioxane
+Compound Success: C(CCl)Cl , IUPAC Name: 1,2-dichloroethane
+Compound Success: CC1=CC=CC=C1 , IUPAC Name: toluene
+Compound Success: C1=CNC=C1 , IUPAC Name: pyrrole
+Compound Success: CO , IUPAC Name: methanol
+Compound Success: C1CCCCC1 , IUPAC Name: cyclohexane
+Compound Success: CCC(=O)C , IUPAC Name: ethyl
+Compound Success: C1=CC=CC=C1 , IUPAC Name: benzene
+Compound Success: C=C , IUPAC Name: ethylene
+Compound Success: CCOCC , IUPAC Name: diethyl
+Compound Success: CS(=O)C , IUPAC Name: dimethyl
+Compound Success: CN(C)C=O , IUPAC Name: dimethylformamide
+Compound Failed: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C , IUPAC Name: silicon
+Compound Success: CC=C , IUPAC Name: propylene
+Compound Success: C(C(F)(F)F)OCC(F)(F)F , IUPAC Name: grease
+Compound Success: C(Cl)Cl , IUPAC Name: dichloromethane
+Compound Success: C[N+](=O)[O-] , IUPAC Name: nitromethane
+Compound Success: CCN(CC)CC , IUPAC Name: triethylamine
+Compound Success: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C , IUPAC Name: butylated