getCDs {FastRet}R Documentation

Get Chemical Descriptors for a list of molecules

Description

Calculate Chemical Descriptors for a list of molecules. Molecules can appear multiple times in the list.

Usage

getCDs(df, verbose = 1, nw = 1)

Arguments

df

dataframe with two mandatory columns: "NAME" and "SMILES"

verbose

0: no output, 1: progress, 2: more progress and warnings

nw

number of workers for parallel processing

Value

A dataframe with the chemical descriptor values appended as columns to the input dataframe.

Examples

cds <- getCDs(head(RP, 3), verbose = 1, nw = 1)

[Package FastRet version 1.1.4 Index]