eval.atomic.desc {rcdk}

Compute descriptors for each atom in a molecule

Description

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

Author(s)

Rajarshi Guha ([e-mail])

See Also

get.atomic.desc.names