propOB: Properties from OpenBabel

Description Usage Arguments Value Author(s) Examples

View source: R/sim.R

Description

Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF","title", "TPSA".

Usage

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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)

ChemmineR documentation built on Nov. 16, 2018, 6 p.m.