ExtSDF-class: Class "ExtSDF"

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

Class "ExtSDF"

Description

This is a subclass of SDF and thus inherits all the slots and methods from that class. It adds a list of extended attributes for atoms and bonds. These attributes can curretnly only be populated from a V3000 formatted SDF file.

Objects from the Class

Objects can be created by calls of the form new("ExtSDF", ...). The function read.SDFset will also return objects of this class if the argument extendedAttributes is set to "TRUE".

Slots

extendedAtomAttributes:

Object of class "list"

extendedBondAttributes:

Object of class "list"

Methods

getAtomAttr

signature(x = "ExtSDF",atomId,tag): Returns the value of the given tag on the given atom number

getBondAttr

signature(x = "ExtSDF",bondId,tag): Returns the value of the given tag on the given bond number

show

signature(object = "ExtSDF"): prints summary of SDF as well as any defined extended attributes for the atoms or bonds

Author(s)

Kevin Horan

References

SDF V3000 format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp

See Also

Related classes: SDF, SDFset, SDFstr, AP, APset

Examples

	showClass("ExtSDF")

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