Compute descriptor values for a set of molecules — eval.desc • rcdk

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

Rajarshi Guha (rajarshi.guha@gmail.com)