rcdk: eval.desc – R documentation

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eval.desc

Compute descriptor values for a set of molecules

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.

Interface to the 'CDK' Libraries

v3.5.0

LGPL

Authors

Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb]

Initial release

2020-03-06