rcdk: eval.atomic.desc – R documentation

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eval.atomic.desc

Compute descriptors for each atom in a molecule

Compute descriptors for each atom in a molecule

eval.atomic.desc(molecule, which.desc, verbose = FALSE)

`molecule`	A molecule object
`which.desc`	A character vector of atomic descriptor class names
`verbose`	Optional. Default `FALSE`. Toggle verbosity.

A 'data.frame' with atoms in the rows and descriptors in the columns