getAtomAttr: getAtomAttr

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

getAtomAttr

Description

On V3000 formatted compounds, returns the value of the given tag on the given atom number.

Usage

getAtomAttr(x,atomId,tag)

Arguments

x	An SDFset of ExtSDF objects. ExtSDF objects are created with read.SDFset with extendedAttributes=TRUE when reading V3000 sdf files.
atomId	The index of the atom to fetch the tag value from.
tag	The name of the tag to fetch the value of on the given atom.

Value

The value of the given tag on the given atom.

Author(s)

Kevin Horan

Examples

	## Not run: 
		getAtomAttr(v3Sdfs,10,"CHG")
	
## End(Not run)

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