largestComponent: Largest Component

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

Largest Component

Description

If a single compound in an SDF file contains more than one disconnected component, this function will return an SDF with only the largest component, removing all other components. This will be applied to each SDF in the given SDFset.

Usage

	largestComponent(sdfSet)

Arguments

sdfSet

any SDFset object.

Value

a new SDFset containing only single component compounds.

Author(s)

Kevin Horan

Examples

	## Not run: 
		sdf = smiles2sdf(c("Cl.CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C	TEST"))
		lg = largestComponent(sdf)
	
## End(Not run)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.