eval.atomic.desc: Compute descriptors for each atom in a molecule

View source: R/desc.R

eval.atomic.descR Documentation

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 (rajarshi.guha@gmail.com)

See Also

get.atomic.desc.names


rcdk documentation built on Sept. 26, 2022, 5:09 p.m.