Move SMARTS patterns to a .csv file #114
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This closes #112 by moving the SMARTS patterns previously defined in
get_fx_groups.Rinto a .csv file indata-raw/. This csv file is used to build a user-facing data set and add a named vector of SMARTS patterns to the package internal data for use inget_fx_groups().The user-facing data.frame,
smarts_simpol1documents the column name in the output of get_fx_groups(), SMARTS pattern (if applicable), the function or calculation used to count the functional group, and any notes about how counts are corrected or what the pattern captures.The internal dataset,
smarts_patterns_simpol1replaces all the SMARTS patterns defined in get_fx_groups().