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Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Move SMARTS strings into a dataset #112

Open Aariq opened 1 month ago

Aariq commented 1 month ago

By moving the SMARTS strings in get_fx_groups() (https://github.com/Meredith-Lab/volcalc/blob/80bed5bcd85cfee218089be270fdf368c402b305/R/get_fx_groups.R#L100-L141) into a dataframe included with the package, it would simplify the code, make the functional group definitions more transparent to users, and potentially make get_fx_groups() easier to expand to new methods besides SIMPOL.1.

Possible column names: method (?), functional_group, smarts, function. function would be useful for the groups that are captured by a ChemmineOB function other than a SMARTS search. For all the SMARTS strings, function would be "ChemmineR::smartsSearchOB"

Aariq commented 1 month ago

I feel like this is a superior option to #90 because it is less work and probably more useful.