getCDs: Get Chemical Descriptors for a list of molecules

In FastRet: Retention Time Prediction in Liquid Chromatography

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 = read_rp_xlsx(), 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)

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