eval.atomic.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 atomic descriptor(s) for a molecule
eval.atomic.desc(molecule, which.desc, verbose=FALSE)
molecule |
A reference to a CDK IAtomContainer object |
which.desc |
The fully qualified class name of the descriptor to evaluate or a vector such names |
verbose |
If TRUE, progress will be written to the screen, otherwise the function performs silently |
A data.frame
is returned.
Rajarshi Guha (rguha@indiana.edu)
get.atomic.desc.names
get.desc.names
eval.desc