eval.desc: Compute descriptor values for a set of molecules

View source: R/desc.R

eval.descR Documentation

Compute descriptor values for a set of molecules

Description

Compute descriptor values for a set of molecules

Usage

eval.desc(molecules, which.desc, verbose = FALSE)

Arguments

molecules

A 'list' of molecule objects

which.desc

A character vector listing descriptor class names

verbose

If 'TRUE', verbose output

Value

A 'data.frame' with molecules in the rows and descriptors in the columns. If a descriptor value cannot be computed for a molecule, 'NA' is returned.

Author(s)

Rajarshi Guha (rajarshi.guha@gmail.com)


rcdk documentation built on Sept. 26, 2022, 5:09 p.m.