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 single IAtomContainer object or 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 the
number of rows equal to the number of molecules
Rajarshi Guha (rguha@indiana.edu)
get.desc.names
get.desc.categories
smiles <- c('CCC', 'c1ccccc1', 'CC(=O)C') mols <- sapply(smiles, parse.smiles) dnames <- get.desc.names('topological') descs <- eval.desc(mols, dnames, verbose=TRUE)