analyzeCDNames: Analyze Chemical Descriptors Names

In FastRet: Retention Time Prediction in Liquid Chromatography

Analyze Chemical Descriptors Names

Description

Analyze the chemical descriptor names and return a dataframe with their names and a boolean column indicating if all values are NA.

Usage

analyzeCDNames(
  df = read_rp_xlsx(),
  descriptors = rcdk::get.desc.names(type = "all")
)

Arguments

df	dataframe with two mandatory columns: "NAME" and "SMILES"
descriptors	vector of chemical descriptor names

Details

This function is used to analyze the chemical descriptor names and to identify which descriptors produce only NAs in the test datasets. The function is used to generate the CDNames object.

Value

A dataframe with two columns descriptor and all_na. Column descriptor contains the names of the chemical descriptors. Column all_na contains a boolean value indicating if all values obtained for the corresponding descriptor are NA.

Examples

X <- analyzeCDNames(df = head(RP, 2), descriptors = CDNames[1:2])

FastRet documentation built on June 25, 2024, 5:07 p.m.