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rajarshi/formula.R

Created August 25, 2017 14:08
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formula.R
library(dplyr)
library(rcdk)
all_form <- expand.grid(C=1:5, N=0:5, O=0:5, H=0:50)
all_form <- all_form %>%
mutate(formula = paste0('C',C,'N',N,'O',O,'H',H))
system.time(valid <- sapply(all_form$formula, function(x) isvalid.formula(get.formula(x))))
table(valid)
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