get.largest.component: Gets the largest component in a disconnected molecular graph.

View source: R/rcdk.R

get.largest.componentR Documentation

Gets the largest component in a disconnected molecular graph.

Description

A molecule may be represented as a disconnected graph, such as when read in as a salt form. This method will return the larges connected component or if there is only a single component (i.e., the molecular graph is complete or fully connected), that component is returned.

Usage

get.largest.component(mol)

Arguments

mol

The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer'

Value

The largest component as an 'IAtomContainer' object or else the input molecule itself

Author(s)

Rajarshi Guha (rajarshi.guha@gmail.com)

See Also

is.connected

Examples

m <- parse.smiles("CC.CCCCCC.CCCC")[[1]]
largest <- get.largest.component(m)
length(get.atoms(largest)) == 6

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