eval.desc {rcdk} | R Documentation |
The CDK implements a number of descriptors divided into three main groups - atomic, molecular and bond. This method evaluates the specified molecular descriptor for a molecule
eval.desc(molecule, which.desc)
molecule |
A reference to a CDK IAtomContainer object |
which.desc |
The fully qualified class name of the descriptor to evaluate |
Depending on the nature of the descriptor, a single numeric value or else a numeric vector
Rajarshi Guha (rguha@indiana.edu)
get.desc.classnames
, eval.desc
, get.desc.values