Compute descriptors for each atom in a molecule — eval.atomic.desc • rcdk

Compute descriptors for each atom in a molecule

Usage

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

Arguments

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

Value

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

See also

get.atomic.desc.names

Author

Rajarshi Guha (rajarshi.guha@gmail.com)