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Changes made by	Jessica Maat (Deactivated)	Jessica Maat (Deactivated)
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perform fitting experiment with only substituted phenyl dataset

Write some discussion about the smarts patterns, why some were better than others…

Redo molecular mechanics for the substituted phenyl dataset, fig 1

The initial plot for fitting with proposed TIG parameters:

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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]