| eval.desc {rcdk} | R 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)
[Package rcdk version 3.8.1 Index]