girke-lab/ChemmineR-git-svn-bridge
Cheminformatics Toolkit for R

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propOB: Properties from OpenBabel

propOB: Properties from OpenBabel
In girke-lab/ChemmineR-git-svn-bridge: Cheminformatics Toolkit for R

Description Usage Arguments Value Author(s) Examples

Description

Generates the following descriptors in the given order: 'abonds', 'atoms', 'bonds', 'dbonds', 'HBA1', 'HBA2', 'HBD', 'logP', 'MR', 'MW', 'nF', 'sbonds', 'tbonds', 'TPSA'.

Usage

1
propOB(sdfSet)

Arguments

sdfSet

An SDFset object.

Value

A data frame with a row for each compound in the given data frame and a named column for each property.

Author(s)

Kevin Horan

Examples

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	## Not run: 
		library(ChemmineR)
		data(sdfsample)
		propOB(sdfsample)
	
## End(Not run)

girke-lab/ChemmineR-git-svn-bridge documentation built on May 17, 2019, 5:25 a.m.

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