Get Chemical Descriptors for a list of molecules

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

Usage

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

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

keepdf

If TRUE, cbind(df, CDs) is returned. Else CDs.

Value

A dataframe with all input columns (if keepdf is TRUE) and chemical descriptors as remaining columns.

Examples

cds <- getCDs(head(RP, 3), verbose = 1, nw = 1)
#> 2026-06-12 07:42:29.78 Calculating chemical descriptors for 3 molecules
#> 2026-06-12 07:42:29.78 Finished calculating chemical descriptors in 0.00s