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]