obmol

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Description

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

Usage

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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

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## SDF/SDFset instances
if(require(ChemmineOB)){
	data(sdfsample)
	sdfset <- sdfsample
	sdf <- sdfset[[1]]

	obmolRef = obmol(sdf)
}

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