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Table 1 Patterns identified and their condensed representations

From: Identification of reaction organization patterns that naturally cluster enzymatic transformations

TS-cluster identifier

CTS patterns

Number of reactions per CTS

Rule used to generate the pattern

CTS-1

>(!(C_C)(C_C))

1627

Balance

CTS-2

>(!(C)(C_C))

1059

Balance

CTS-3

>(!(C)(!(C)(C_C)))

1028

Balance

CTS-4

>(!(C)(!(C_C)(C_C)))

897

Balance

CTS-5

>(!(C)(!(!(C)(!(C)(C_C)))(C_C)))

439

Balance

CTS-6

>(!(C)(!(!(C)(C_C))(C_C)))

349

Balance

CTS-7

>(!(C_C)(!(C_C)(C_C)))

150

Balance

CTS-8

>(!(C_C)(!(C)(C_C)))

143

Balance

CTS-9

>(!(!(C)(C_C))(!(C)(C_C)))

103

Balance

CTS-10

>(!(C)(!(!(C_C)(C_C))(C_C)))

97

Balance

CTS-11

>(!(C)(!(!(C_C)(!(C)(C_C)))(C_C)))

82

Balance

CTS-12

>(!(C)(!(C)(!(C)(C_C))))

66

Balance

CTS-13

>(!(!(C)(C_C))(C_C))

54

Balance

CTS-14

>(!(C_C)(!(C)(!(C)(C_C))))

42

Balance

CTS-15

>(!(!(C)(!(C)(C_C)))(C_C))

29

Balance

CTS-16

>(!(!(C_C)(!(C)(C_C)))(C_C))

26

Balance

CTS-20

>(!(C)(!(C)(!(C)(!(C)(C_C)))))

12

Balance

CTS-21

>(!(C)(!(C_C)(!(C)(C_C))))

12

Balance

CTS-23

>(!(C_C)(!(C_C)(!(C)(C_C))))

8

Balance

CTS-24

>(!(C_C)(!(!(C)(C)_C))(C_C)))

8

Balance

CTS-25

>(!(C)(!(!(!(C)(C_C))(C_C))(C_C)))

5

Balance

CTS-26

>(!(!(C)(C_C))(!(C_C)(C_C)))

5

Balance

CTS-29

>(!(C)(!(!(C)(!(C)(!(C)(C_C))))(C_C)))

4

Balance

CTS-30

>(!(C)(!(!(C)(C_C))(!(C)(C_C))))

4

Balance

CTS-31

>(!(!(C_C)(C_C))(C_C))

4

Balance

CTS-33

>(!(C)(!(!(C)(!(C_C)(!(C)(!(C)(C_C)))))(C_C)))

3

Balance

CTS-34

>(!(C)(!(!(C)(!(!(C)(C_C))(C_C)))(C_C)))

3

Balance

CTS-38

>(!(C)(!(!(C)(C_C))(!(!(C)(C_C))(C_C))))

2

Balance

CTS-39

>(!(C)(!(C_C)(!(!(C)(C_C))(C_C))))

2

Balance

CTS-40

>(!(C)(!(!(C)(!(C)(C_C)))(!(C)(C_C))))

2

Balance

CTS-41

>(!(!(C)(C_C))(!(!(C)(C_C))(C_C)))

2

Balance

CTS-42

>(!(!(C)(!(C)(C_C)))(!(C)(!(C)(C_C))))

2

Balance

CTS-44

>(!(C)(!(C)(!(C)(!(C)(!(C)(C_C))))))

2

Balance

CTS-45

>(!(C_C)(!(C)(!(C_C)(C_C))))

2

Balance

CTS-46

>(!(!(C)(!(C)(C_C)))(!(C)(C_C)))

2

Balance

CTS-47

>(!(!(C_C)(C_C))(!(C)(C_C)))

2

Balance

CTS-50

>(!(!(C)(!(C)(C_C)))(!(C_C)(!(!(C)(C_C))(C_C))))

1

Balance

CTS-51

>(!(C)(!(!(C)(!(!(C)(C_C))(!(C)(C_C))))(C_C)))

1

Balance

CTS-52

>(!(!(C)(!(C)(C_C)))(!(C)(!(C)(!(C)(!(C)(C_C))))))

1

Balance

CTS-53

>(!(C)(!(!(C)(!(C)(!(C_C)(C_C))))(C_C)))

1

Balance

CTS-54

>(!(C)(!(!(C_C)(C_C))(!(C)(!(C)(C_C)))))

1

Balance

CTS-55

>(!(C_C)(!(!(C)(!(C)(C_C)))(!(C)(C_C))))

1

Balance

CTS-57

>(!(C)(!(C_C)(!(C)(!(C_C)(C_C)))))

1

Balance

CTS-58

>(!(C)(!(!(C)(!(C_C)(C_C)))(C_C)))

1

Balance

CTS-59

>(!(C_C)(!(C)(!(C_C)(!(C)(C_C)))))

1

Balance

CTS-60

>(!(C_C)(!(C_C)(!(C)(!(C)(C_C)))))

1

Balance

CTS-61

>(!(C_C)(!(C_C)(!(C_C)(C_C))))

1

Balance

CTS-62

>(!(!(C)(C_C))(!(C)(!(C_C)(C_C))))

1

Balance

CTS-65

>(!(!(C)(C_C))(!(C)(!(C)(C_C))))

1

Balance

CTS-66

>(!(!(C)(!(C)(!(C)(C_C))))(C_C))

1

Balance

CTS-19

>(!!(C_C)(C_C))

14

Count

CTS-71

>(!!(C)(C_C))

1

Count

CTS-17

>(!!(!(C)(C_C))(!(C_C)(C_C)))

24

Count-Balance

CTS-18

>(!!(!(C_C)(C_C))(!(C)(!(C)(C_C))))

16

Count-Balance

CTS-22

>(!!(C_C)(!(C)(C_C)))

10

Count-Balance

CTS-27

>(!!(!(C)(C_C))(!(C)(!(C)(C_C))))

5

Count-Balance

CTS-28

>(!(C)(!!(C)(C_C)))

5

Count-Balance

CTS-32

>(!!(!(C)(C_C))(!(C)(C_C)))

4

Count-Balance

CTS-35

>(!!(!(C)(!(C)(C_C)))(!(C)(!(C)(C_C))))

3

Count-Balance

CTS-36

>(!!(!(C_C)(C_C))(C_C))

3

Count-Balance

CTS-37

>(!!(!(C)(C_C))(C_C))

3

Count-Balance

CTS-43

>(!!(!(C)(C_C))(!(!(C)(C_C))(C_C)))

2

Count-Balance

CTS-48

>(!!(C_C)(!(C)(!(C)(C_C))))

2

Count-Balance

CTS-49

>(!!(!(C)(!(C)(C_C)))(C_C))

2

Count-Balance

CTS-56

>(!!(!(C)(!(C_C)(C_C)))(!(C)(!(C)(C_C))))

1

Count-Balance

CTS-63

>(!!(C_C)(!!(!(C)(!(C)(C_C)))(C_C)))

1

Count-Balance

CTS-64

>(!!(!(C_C)(!(C)(C_C)))(!(C)(C_C)))

1

Count-Balance

CTS-67

>(!!(C_C)(!(!(C)(C_C))(C_C)))

1

Count-Balance

CTS-68

>(!!(!(C_C)(!(C)(C_C)))(C_C))

1

Count-Balance

CTS-69

>(!!(C_C)(!(C_C)(C_C)))

1

Count-Balance

CTS-70

>(!(C)(!!(C_C)(C_C)))

1

Count-Balance

  1. We describe the general topologies of the reactions found by our approach. Column 1 indicates the CTS identifier, and Column 2 shows the general pattern found for groups of reactions. “>” indicates the root of the tree structure; “!” indicates use of the balance rule; “!!” indicates use of the count rule; and “C” indicates a compound. A pair is described as (C_C), and a loner compound is (C). The number of parentheses around the pair or loner compound indicates its depth in the tree and the number of partitions employed for separation. Column 4 describes the rule or rules used to generate the arrangements