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Preprocess data

Source: R/prepro.R
preprocess_data.Rd

Preprocess data so they can be used as input for train_frm().

Usage

preprocess_data(
  data = read_rp_xlsx(),
  degree_polynomial = 1,
  interaction_terms = FALSE,
  verbose = 1,
  nw = 1
)

Arguments

data

dataframe with columns RT, NAME, SMILES

degree_polynomial

defines how many polynomials get added (if 3 quadratic and cubic terms get added)

interaction_terms

if TRUE all interaction terms get added to data set

verbose

0 == no output, 1 == show progress, 2 == show progress and warnings

nw

number of workers to use for parallel processing

Value

A dataframe with the preprocessed data

Examples

data <- head(RP, 3)
pre <- preprocess_data(data, verbose = 0)