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(s) for a molecule
eval.desc(molecules, which.desc, verbose=FALSE)
molecules |
A list of references to CDK
IAtomContainer objects |
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. For a single molecule it will
have one row, for multiple molecules it will have an equal
number of rows
Rajarshi Guha (rguha@indiana.edu)