FastRet (version 1.3.0)

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

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.

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.

Examples

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