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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] |