set.atom.types: set.atom.types

View source: R/atoms.R

set.atom.typesR Documentation

set.atom.types

Description

Set the CDK atom types for all atoms in the molecule.

Usage

set.atom.types(mol)

Arguments

mol

The molecule whose atoms should be typed

Details

Calling this method will overwrite any pre-existing type information. Currently there is no way to choose other atom typing schemes

Value

Nothing is returned, the molecule is modified in place

Author(s)

Rajarshi Guha (rajarshi.guha@gmail.com)


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