rcdk (version 3.5.0)

eval.desc: 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.