(1) The training reaction data used in ECAssigner is selected from 8105 KEGG reactions after excluding those reactions with missing molecules (unbalanced reactions), without Glycans, with EC assignments, without molecules having not structure information, and/or without polymer-like molecules, which are shown along with each KEGG reaction ID;

(2) Each molecule of a reaction will be calculated to get a list of molecular fragments using a

(3) The molecular fragments of reactant molecules minus the fragments of product molecules will result in the

(4)

(5)

(6) The closest training reaction is selected as the reference reaction to the input reaction, and the EC number of the training reaction is assigned to the input one.

R00005 (urea-1-carboxylate amidohydrolase) Urea-1-carboxylate + H2O <=> 2 CO2 + 2 NH3 (C01010 + C00001 <=> 2 C00011 + 2 C00014): AssignedEC: ['3.5.1']; Entry R00005 Reaction Name urea-1-carboxylate amidohydrolase Definition Urea-1-carboxylate + H2O <=> 2 CO2 + 2 NH3 Equation C01010 + C00001 <=> 2 C00011 + 2 C00014 Reaction difference fingerprints: {'C1=O.co2': -4, 'C2@Nam': 2, 'Nam': 2, 'O3': 1, 'O2': 1, 'Nam@Cac=O.co2': 1, 'Cac@Nam': 1, 'C2': 1, 'C1': -2, 'Cac@Nam@C2@Nam': 1, 'Cac~O.co2': 1, 'O.co2': -2, 'O.co2=Cac~O.co2': 1, 'Cac@Nam@C2=O2': 1, 'Nam@C2=O2': 2, 'Nam@C2@Nam': 1, 'Cac': 1, 'C2@Nam@Cac=O.co2': 1, 'N3': -2, 'C2@Nam@Cac~O.co2': 1, 'C2@Nam@Cac': 1, 'O.co2=C1=O.co2': -2, 'Cac=O.co2': 1, 'C2=O2': 1, 'Nam@Cac~O.co2': 1}

The closest reaction (with the Minimum distance: 18): R00131 Entry R00131 Reaction Name Urea amidohydrolase Definition Urea + H2O <=> CO2 + 2 NH3 Equation C00086 + C00001 <=> C00011 + 2 C00014 Reaction difference fingerprints: rxnID: R00131 with a AssignedEC: ['3.5.1']

Reaction difference fragments: {'O.co2': -2, 'C1=O.co2': -2, 'Nam@C2@Nam': 1, 'C2@Nam': 2, 'Nam': 2, 'O.co2=C1=O.co2': -1, 'Nam@C2=O2': 2, 'C2': 1, 'C2=O2': 1, 'C1': -1, 'N3': -2, 'O3': 1, 'O2': 1}

Examples (R00008-R00237):

R00008 with a AssignedEC: ['4.1.3']; Entry R00008 Reaction Name 4-hydroxy-4-methyl-2-oxoglutarate pyruvate-lyase (pyruvate-forming) Definition Parapyruvate <=> 2 Pyruvate Equation C06033 <=> 2 C00022 Reaction difference fragments: {'C3~C2~Cac~O.co2': -1, 'C3~C3~Cac~O.co2': 2, 'C3~C2=O2': -1, 'O.co2~Cac~C2=O2': -1, 'O.co2~Cac~C3~O3': 1, 'C2~C3~C3~O3': 1, 'C2~C3~C3~Cac': 1, 'O3': 1, 'O2': -1, 'C3~C3~C2~Cac': 1, 'C3~C3~Cac=O.co2': 2, 'C3~Cac~O.co2': 1, 'C3~C3~C2=O2': 1, 'C2': -1, 'C2~C3': -1, 'C2~C3~C3~C3': 1, 'Cac~C2=O2': -1, 'C2~Cac=O.co2': -1, 'Cac~C3~O3': 1, 'C3~O3': 1, 'C3~Cac': 1, 'C3': 1, 'O.co2=Cac~C3~O3': 1, 'C3~C3~O3': 2, 'C3~C2~Cac=O.co2': -1, 'O.co2=Cac~C2=O2': -1, 'C3~Cac=O.co2': 1, 'C2~Cac': -1, 'C3~C3~Cac': 2, 'C3~C3': 2, 'C3~C3~C3': 1, 'C2~Cac~O.co2': -1, 'C2=O2': -1, 'C3~C2~Cac': -1, 'C2~C3~C3': 1}

The closest reaction (Minimum distance: 2): rxnID: R00237 with a AssignedEC: ['4.1.3']; Entry R00237 Reaction Name (3S)-citramalyl-CoA pyruvate-lyase (acetyl-CoA-forming) Definition (3S)-Citramalyl-CoA <=> Acetyl-CoA + Pyruvate Equation C01011 <=> C00024 + C00022

Reaction difference fragments: {'C3~C2~Cac~O.co2': -1, 'C3~C3~Cac~O.co2': 2, 'C3~C2=O2': -1, 'O.co2~Cac~C2=O2': -1, 'O.co2~Cac~C3~O3': 1, 'C3~C3~Cac': 2, 'O.co2=Cac~C3~O3': 1, 'O3': 1, 'C2~C3~C3~Cac': 1, 'O2': -1, 'C3~C3~Cac=O.co2': 2, 'C3~Cac~O.co2': 1, 'C3': 1, 'C2': -1, 'C2~C3': -1, 'C2~C3~C3~C3': 1, 'C3~C3~C2~S3': 1, 'C3~O3': 1, 'C2~Cac=O.co2': -1, 'Cac~C3~O3': 1, 'Cac~C2=O2': -1, 'C3~Cac': 1, 'C3~C3~C2=O2': 1, 'C3~C3~O3': 2, 'C3~C2~Cac=O.co2': -1, 'O.co2=Cac~C2=O2': -1, 'C3~Cac=O.co2': 1, 'C2~Cac': -1, 'C2~C3~C3~O3': 1, 'C3~C3': 2, 'C3~C3~C3': 1, 'C2~Cac~O.co2': -1, 'C2=O2': -1, 'C3~C2~Cac': -1, 'C2~C3~C3': 1}

From the table, 84.6% reactions are predicted with distance smaller than 20, in which 89.4% predictions are correct. From the results, the more similar (smaller distance), the higher accuracy.

From the plot, more than 84.6% of the reactions are predicted with distance smaller than 20. Some reactions are very disimilar with the existing reactions.

rxnID: R07251 with a AssignedEC: ['2.3.1']; Entry R07251 Reaction Name acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating, oxoacyl- and enoyl-reducing, thioester-hydrolysing) Definition Acetyl-CoA + 8 Malonyl-CoA + 11 NADPH + 11 H+ + S-Adenosyl-L-methionine <=> Dihydromonacolin L + 9 CoA + 8 CO2 + 11 NADP+ + S-Adenosyl-L-homocysteine + 6 H2O Equation C00024 + 8 C00083 + 11 C00005 + 11 C00080 + C00019 <=> C15536 + 9 C00010 + 8 C00011 + 11 C00006 + C00021 + 6 C00001 Reaction difference fragments: {'C2~C3~C3~H': -3, 'C3~C2=O2': 8, 'C2~S3~C3~C3': 9, 'O3': -8, 'O2': 8, 'C3~C3~C2~O3': -1, 'C3~Nar': -11, 'Npl~C3~C3~O3': 11, 'Car:Car': -44, 'C3~C3~C2=O2': -1, 'C3~Npl': 11, 'O2=C2~S3': 9, 'C3~C2=C2~Npl': 22, 'Car': -55, 'C3~Cac': 8, 'C2~C2~C3': 11, 'C3~O3~C3~Npl': 11, 'C3~C3~O3': -4, 'Cac': 8, 'Car:Nar~C3~O3': -22, 'Car:Nar': -22, 'Car:Car:Car:Car': -22, 'C3~S3+': 3, 'Car~C2@Nam': -11, 'C2~C3': 28, 'Car:Car~C2=O2': -22, 'Nar~C3~C3~O3': -11, 'C2~C2': 11, 'C2=C2~Npl': 22, 'C2=C2~Npl~C2': 22, 'C2=C2~Npl~C3': 22, 'C3~C3~S3+': 2, 'O2=C2~O3': -1, 'Npl~C3~O3': 11, 'Car:Car:Car:Nar': -22, 'C2=C2': 21, 'H~C3~C3~H': -3, 'C2~S3': 9, 'C2~C3~C2': 11, 'C2~C3~C3': -5, 'C2=O2': 8, 'Cac~C3~C2~S3': 8, 'C3~C3~C3~Nar': -11, 'C2~Npl~C3': 22, 'C2~Npl~C2': 11, 'C3~S3': -2, 'C3~C3~C3~C3': -22, 'C3~C2~O3~C3': -1, 'C3~S3+~C3': 3, 'Car:Nar~C3~H': -22, 'C2~C3~Cac=O.co2': 8, 'Car:Nar:Car': -11, 'C3~H': -7, 'C2=C2~C3': 20, 'C2~C3~C3~C3': -6, 'C2~Npl~C3~C3': 22, 'H~C3~Npl': 11, 'C3~O3~C2=O2': -1, 'C3~C2~S3~C3': 9, 'C3~C3~C3': -19, 'C3~O3~C3~Nar': -11, 'Car:Car~C2@Nam': -22, 'Car:Car:Nar': -22, 'C3~Cac=O.co2': 8, 'Nar~C3~O3': -11, 'C2=C2~C2@Nam': 11, 'C3~C2=C2~C3': -1, 'C3~C3': -16, 'C3~Nar:Car:Car': -22, 'C2~S3~C3': 9, 'C2=C2~C2=O2': 11, 'C3~S3~C3': -1, 'S3': -1, 'H~C3~O3': -2, 'C3~C3~S3~C3': -2, 'Car~C2=O2': -11, 'H~C3~C3~Npl': 11, 'C2~C2=C2~Npl': 11, 'C2~C2@Nam': 11, 'C2~C3~H': -2, 'C2~O3~C3~H': -1, 'C3': 5, 'C2': 50, 'C1': -8, 'C3~C3~Nar:Car': -22, 'O3~C3~C3~S3': -1, 'O.co2=Cac~O.co2': 8, 'C2~O3': -1, 'C3~Nar:Car': -22, 'C1=O.co2': -16, 'H~C3~C3~S3+': 1, 'C3~S3~C2=O2': 9, 'H~C3~Nar': -11, 'C3~C2~S3': 9, 'O.co2=C1=O.co2': -8, 'C3~C2~C2@Nam': 11, 'C2~Npl~C3~H': 22, 'C2~C3~Cac~O.co2': 8, 'C3~C3~C3~O3': -3, 'C3~C3~S3': -2, 'C3~C3~H': -17, 'Nar': -11, 'Cac~C3~C2=O2': 8, 'C2~C3~C3~O3': -1, 'C2=C2~C3~C3': -4, 'C2=C2~C3~C2': 22, 'C2~Npl~C3~O3': 22, 'Npl': 11, 'C2~Car:Car': -22, 'C3~C3~C3~S3+': 2, 'C2~C2=O2': 11, 'C3~Cac~O.co2': 8, 'S3+': 1, 'H': 4, 'C2~O3~C3~C3': -2, 'Cac~O.co2': 8, 'C2~Car:Car:Car': -11, 'C2~Npl': 22, 'C3~C2~O3': -1, 'H~C3~C3~S3': -1, 'C3~O3': -2, 'O3~C3~C3~S3+': 1, 'C2~C3~Cac': 8, 'Car:Car:Nar:Car': -22, 'C3~C2~C2=O2': 11, 'C3~C3~Nar': -11, 'C2~Car:Car:Nar': -11, 'C3~C3~S3+~C3': 4, 'C2=C2~C3~H': -2, 'C2~C2~C3~C2': 11, 'C2=C2~C2': 11, 'C3~C3~C3~S3': -2, 'C3~C3~Npl': 11, 'C3~C3~C3~H': -18, 'Cac=O.co2': 8, 'C2~Car': -11, 'H~C3~C3~Nar': -11, 'C2~O3~C3': -1, 'Car:Car:Car': -33, 'C3~C3~C3~Npl': 11}

Minimum distance: 6078; rxns Refered: ['R00918']; rxnID: R00918 with a AssignedEC: ['2.3.1']; Entry R00918 Reaction Name propanoyl-CoA:methylmalonyl-CoA malonyltransferase (cyclizing); propanoyl-CoA:methylmalonyl-CoA 2-C-acyltransferase (decarboxylating, oxoacyl-reducing and cyclizing); Malonyl-CoA:propionyl-CoA malonyltransfersase (cyclizing) Definition 6 Methylmalonyl-CoA + Propanoyl-CoA + 6 NADPH + 6 H+ <=> 7 CoA + 6-Deoxyerythronolide B + 6 CO2 + 6 NADP+ + H2O Equation 6 C02557 + C00100 + 6 C00005 + 6 C00080 <=> 7 C00010 + C03240 + 6 C00011 + 6 C00006 + C00001 Reaction difference fragments: {'C2~C3~C3~H': -2, 'C3~C2=O2': 4, 'C2~S3~C3~C3': 7, 'O3': -5, 'O2': 5, 'C3~C3~C2~O3': -2, 'Car:Car~C2@Nam': -12, 'Npl~C3~C3~O3': 6, 'C3~C2~C3~H': -2, 'Car:Car': -24, 'C3~C3~Cac=O.co2': 6, 'C3~C3~C2=O2': 1, 'C3~Npl': 6, 'C3~C2=C2~Npl': 12, 'Car': -30, 'C3~Cac': 6, 'C2~C2~C3': 6, 'C3~O3~C3~Npl': 6, 'C3~C3~O3': -8, 'Cac': 6, 'Car:Nar~C3~O3': -12, 'Car:Nar': -12, 'Car:Car:Car:Car': -12, 'C2~Npl': 12, 'Car~C2@Nam': -6, 'C3~H': -10, 'Car:Car~C2=O2': -12, 'Nar~C3~C3~O3': -6, 'C2~C2': 6, 'C2=C2~Npl': 12, 'C2=C2~Npl~C2': 12, 'C2=C2~Npl~C3': 12, 'O2=C2~O3': -1, 'C2~S3~C3': 7, 'H~C3~Npl': 6, 'C2=C2': 12, 'H~C3~C3~H': -7, 'C2~S3': 7, 'C2~C3~C2': 6, 'C2~C3~C3': 1, 'C2=O2': 5, 'Cac~C3~C2~S3': 6, 'C3~C3~C3~Nar': -6, 'C2~Npl~C3': 12, 'C2~Npl~C2': 6, 'C3~C3~C3~C3': -16, 'C3~C2~O3~C3': -1, 'C2~C3~Cac=O.co2': 6, 'Car:Nar:Car': -6, 'C2~C3': 16, 'C2=C2~C3': 12, 'C2~C3~C3~C3': -3, 'C2~Npl~C3~C3': 12, 'Car:Car:Car:Nar': -12, 'C3~O3~C2=O2': -1, 'C3~C2~S3~C3': 7, 'C3~C3~C3': -18, 'C3~O3~C3~Nar': -6, 'H~C3~C3~O3': -7, 'C3~Nar': -6, 'Car:Car:Nar': -12, 'C3~Cac=O.co2': 6, 'Nar~C3~O3': -6, 'H~C3~C2~O3': -1, 'C2=C2~C2@Nam': 6, 'C3~C3': -10, 'C3~Nar:Car:Car': -12, 'Npl~C3~O3': 6, 'C2=C2~C2=O2': 6, 'H~C3~O3': -4, 'C3~C3~Cac': 6, 'Car~C2=O2': -6, 'H~C3~C3~Npl': 6, 'C2~C2=C2~Npl': 6, 'C2~C2@Nam': 6, 'C2~C3~H': -3, 'C2~O3~C3~H': -1, 'C3': 1, 'C2': 29, 'C1': -6, 'C3~C2~C3': -1, 'C3~C3~Nar:Car': -12, 'O.co2=Cac~O.co2': 6, 'C2~O3': -1, 'C3~Nar:Car': -12, 'C1=O.co2': -12, 'H~C3~C2=O2': -3, 'C3~S3~C2=O2': 7, 'H~C3~Nar': -6, 'C3~C2~S3': 7, 'O.co2=C1=O.co2': -6, 'C3~C2~C2@Nam': 6, 'C2~Npl~C3~H': 12, 'C2~C3~Cac~O.co2': 6, 'C3~C3~C3~O3': -13, 'C3~C3~Cac~O.co2': 6, 'C3~C3~C2~S3': 7, 'C3~C3~H': -23, 'Nar': -6, 'C2~C3~C3~O3': -2, 'Cac~C3~C2=O2': 6, 'C2=C2~C3~C2': 12, 'C2~Npl~C3~O3': 12, 'Npl': 6, 'C2~Car:Car': -12, 'C2~C2=O2': 6, 'C3~Cac~O.co2': 6, 'H': -4, 'C2~O3~C3~C3': -2, 'C3~C2~C3~C3': -4, 'Cac~O.co2': 6, 'C2~Car:Car:Car': -6, 'Car:Nar~C3~H': -12, 'C3~C2~O3': -1, 'C3~O3': -4, 'C2~C3~Cac': 6, 'Car:Car:Nar:Car': -12, 'C3~C2~C2=O2': 6, 'C3~C3~Nar': -6, 'C2~Car:Car:Nar': -6, 'O2=C2~S3': 7, 'C2~C2~C3~C2': 6, 'C2=C2~C2': 6, 'C3~C3~Npl': 6, 'C3~C3~C3~H': -22, 'Cac=O.co2': 6, 'C2~Car': -6, 'H~C3~C3~Nar': -6, 'C2~O3~C3': -1, 'Car:Car:Car': -18, 'C3~C3~C3~Npl': 6}

From the cross-validation results, the accuracy will become worse with the increase of Euclidean distance.

From the cross-validation results, the prediction based on distance smaller than 50 will lead to high accuracy.

Examples (R00004-R00764):

R00004 Entry R00004 Reaction Name diphosphate phosphohydrolase; pyrophosphate phosphohydrolase Definition Diphosphate + H2O <=> 2 Orthophosphate Equation C00013 + C00001 <=> 2 C00009 reaction difference fingerprints: rxnID: R00004; AssignedEC: ['3.6.1']; PredictedEC: ['2.7.1']; Accuracy: Incorrect; Minimum distance: 7; EC probability: 1.0 ; rxns Refered: ['R00764']; Reaction difference fragments: {'Pac~O3~Pac': 1, 'O3~Pac~O3~Pac': 4, 'O2=Pac~O3~Pac': 2} rxnID: R00005 with a AssignedEC: ['3.5.1']; PredictedEC: ['3.5.1']; Accuracy: Correct; Minimum distance: 18; EC probability: 1.0 ; rxns Refered: ['R00131']; Reaction difference fragments: {'C1=O.co2': -4, 'C2@Nam': 2, 'Nam': 2, 'O3': 1, 'O2': 1, 'Nam@Cac=O.co2': 1, 'Cac@Nam': 1, 'C2': 1, 'C1': -2, 'Cac@Nam@C2@Nam': 1, 'Cac~O.co2': 1, 'O.co2': -2, 'O.co2=Cac~O.co2': 1, 'Cac@Nam@C2=O2': 1, 'Nam@C2=O2': 2, 'Nam@C2@Nam': 1, 'Cac': 1, 'C2@Nam@Cac=O.co2': 1, 'N3': -2, 'C2@Nam@Cac~O.co2': 1, 'C2@Nam@Cac': 1, 'O.co2=C1=O.co2': -2, 'Cac=O.co2': 1, 'C2=O2': 1, 'Nam@Cac~O.co2': 1}

The closest reaction: R00764 Entry R00764 Reaction Name diphosphate:D-fructose-6-phosphate 1-phosphotransferase Definition Diphosphate + D-Fructose 6-phosphate <=> Orthophosphate + D-Fructose 1,6-bisphosphate Equation C00013 + C00085 <=> C00009 + C00354 reaction difference fingerprints:rxnID: R00764 with a AssignedEC: ['2.7.1']; PredictedEC: ['2.7.1']; Accuracy: Correct; Minimum distance: 0; EC probability: 1.0 ; rxns Refered: ['R00584']; Reaction difference fragments: {'C3~O3~Pac': -1, 'Pac~O3~Pac': 1, 'O2=Pac~O3~Pac': 2, 'C3~C3~O3~Pac': -1, 'C3~O3~Pac=O2': -1, 'O3~Pac~O3~Pac': 4, 'C3~O3~Pac~O3': -2}

Examples (R00012-R04509):

R00012 Entry R00012 Reaction Name GTP:GTP guanylyltransferase Definition 2 GTP <=> Diphosphate + P1,P4-Bis(5'-guanosyl) tetraphosphate Equation 2 C00044 <=> C00013 + C01261 Reaction difference fingerprints:rxnID: R00012; AssignedEC: ['2.7.7']; PredictedEC: ['2.7.4']; Accuracy: IncorrectSub-SubClass after appying minimum distance: 46; EC probability: 0.551724137931 ; rxns Refered: ['R04509']; Reaction difference fragments: {'O3~Pac~O3~P': 4, 'O3~P~O3~P': -4, 'O2=Pac~O3~P': 2, 'Pac~O3~P': 2, 'O2=P~O3~P': -2, 'P~O3~P': -1, 'O2=P~O3~Pac': 2, 'O2=Pac~O3~Pac': -2, 'Pac~O3~Pac': -1, 'O3~Pac~O3~Pac': -4, 'O3~P~O3~Pac': 4}

The closest reaction: Entry R04509 Reaction Name ATP:4-amino-2-methyl-5-phosphomethylpyrimidine phosphotransferase Definition ATP + 4-Amino-2-methyl-5-phosphomethylpyrimidine <=> ADP + 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate Equation C00002 + C04556 <=> C00008 + C04752 Reaction difference fingerprints: rxnID: R04509 with a AssignedEC: ['2.7.4']; PredictedEC: ['2.7.4']; Accuracy: Correct; Minimum distance: 4; EC probability: 0.714285714286 ; rxns Refered: ['R04235']; Reaction difference fragments: {'Car~C3~O3~Pac': 1, 'Pac~O3~P': -1, 'O3~P~O3~P': 4, 'C3~O3~Pac': 1, 'Car~C3~O3~P': -1, 'O3~Pac~O3~P': -2, 'P~O3~P': 1, 'O2=P~O3~Pac': -1, 'C3~O3~P': -1, 'C3~O3~Pac=O2': 1, 'C3~O3~P=O2': -1, 'O3~P~O3~Pac': -2, 'O2=P~O3~P': 2, 'C3~O3~P~O3': -2, 'C3~O3~Pac~O3': 2, 'O2=Pac~O3~P': -1}

Examples (R00016-R01057):

R00016: Entry R00016 Reaction Name D-glucose-1-phosphate:D-glucose-1-phosphate 6-phosphotransferase Definition 2 D-Glucose 1-phosphate <=> D-Glucose + D-Glucose 1,6-bisphosphate Equation 2 C00103 <=> C00031 + C00660 Reaction difference fingerprints: rxnID: R00016; AssignedEC: ['2.7.1']; PredictedEC: ['5.4.2']; Accuracy: Incorrect; Minimum distance: 0; EC probability: 0.75 ; rxns Refered: ['R01057']; Reaction difference fragments: {'H~C3~C3~H': 1, 'H': 1, 'H~C3~O3': 2, 'O3~C3~O3~Pac': 1, 'C3~C3~H': 1, 'C3~C3~C3~H': 1, 'H~C3~C3~O3': 1, 'H~C3~O3~Pac': 1, 'C3~H': 1, 'C3~O3~C3~H': 1}

The cloest reaction: R01057 Entry R01057 Reaction Name D-Ribose 1,5-phosphomutase Definition alpha-D-Ribose 1-phosphate <=> D-Ribose 5-phosphate Equation C00620 <=> C00117 Comment intermediate (see [CPD:C01151]) Reaction difference fingerprints: rxnID: R01057 with a AssignedEC: ['5.4.2']; PredictedEC: ['5.4.2']; Accuracy: Correct; Minimum distance: 0; EC probability: 0.5 ; rxns Refered: ['R08639']; Reaction difference fragments: {'H~C3~C3~H': 1, 'H': 1, 'H~C3~O3': 2, 'O3~C3~O3~Pac': 1, 'C3~C3~H': 1, 'C3~C3~C3~H': 1, 'H~C3~C3~O3': 1, 'H~C3~O3~Pac': 1, 'C3~H': 1, 'C3~O3~C3~H': 1}

numEC1Diff 378 numEC2Diff 654 numEC3Diff 824

Method | Method Basis | Automatic for Whole Reaction | Online Server |
---|---|---|---|

E-zyme | RPAIR (manual) | No | Yes for two molecules |

MolMap | Petra package (commercial) | Yes | No |

Egelhofer et al. | Atom and Bond difference | Yes | No |

ECAssigner | Reaction Difference Fingerprints with Variable Length | Yes | Yes |