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Jessica Maat

Jessica Maat

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Parameter ID

SMIRKS

TIG1

[:1]~[#6X3:2]-[#8X2:3]-[:4]

TIG2

[#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4]

TIG3

[:1]~[#6X3:2]-[#6X3$(=[#8,#16,#7]):3]~[*:4]

TIG4

[*:1][#6X3:2]-#6X3:3=[#8X1:4]

TIG5

[:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[:4]

TIG6

[*:1]~[#6X3:2]-[#8X2:3]-[#1:4]

TIG7

[:1]~[#6X3:2]-[#6X3:3]~[:4]

Splitting TIG 5 from previous example into more parameters:

Image Added

Parameters:

Parameter ID

SMIRKS

TIG1

[:1]~[#6X3:2]-[#6X3:3]~[:4]

TIG2

[:1]~[#6X3:2]-[#6X3$(=[#8,#16,#7]):3]~[*:4]

TIG3

[*:1][#6X3:2]-#6X3:3=[#8X1:4]

TIG4

[*:1]~[#7X3:2]-!@[#6X3:3]~@[#6:4]

TIG5

[#6X3:1]~[#7X3:2]-!@[#6X3:3]~@[#6:4]

TIG6

[#6X3$(*~[#6]):1]~[#7X3:2]-!@[#6X3:3]~@[#6:4]

TIG7

[#6X4:1]~[#7X3:2]-!@[#6X3:3]~@[#6:4]

TIG8

[#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4]

TIG9

[:1]~[#6X3:2]-[#8X2:3]-[:4]

TIG10

[*:1]~[#6X3:2]-[#8X2:3]-[#1:4]