eval.desc | R Documentation |
Compute descriptor values for a set of molecules
eval.desc(molecules, which.desc, verbose = FALSE)
molecules |
A 'list' of molecule objects |
which.desc |
A character vector listing descriptor class names |
verbose |
If 'TRUE', verbose output |
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.
Rajarshi Guha (rajarshi.guha@gmail.com)
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