obmol: obmol

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

obmol

Description

Return reference to an OBMol from OpenBabel, if available. Operates on SDF or SDFset objects.

Usage

obmol(x)

Arguments

x	object of class SDF or SDFset

Value

A pointer to an OBMol object, or a vector of pointers for an SDFset.

Author(s)

Kevin Horan

See Also

header, atomcount, bondblock, datablock, cid, sdfid

Examples

## SDF/SDFset instances
if(ChemmineR:::.haveOB()){
	data(sdfsample)
	sdfset <- sdfsample
	sdf <- sdfset[[1]]

	obmolRef = obmol(sdf)
}

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