smartsSearchOB: SMARTS Search OB
In girke-lab/ChemmineR-git-svn-bridge: Cheminformatics Toolkit for R

Description Usage Arguments Value Author(s) Examples

Perform searches for SMARTS patterns using Open Babel (requires ChemmineOB package to be installed).

1	smartsSearchOB(sdfset, smartsPattern, uniqueMatches = TRUE)

`sdfset`	An SDFset of the compounds you want to search
`smartsPattern`	The SMARTS pattern as a string.
`uniqueMatches`	If true, only return the number of distinct matches, otherwise return the number of all matches.

Returns a vector of counts, one for each input compound.

Kevin Horan

	## Not run: 
		library(ChemmineOB)
		data(sdfsample)
		#look for rotable bonds
		rotableBonds = smartsSearchOB(sdfsample[1:5],"[!$(*#*)&!D1]-!@[!$(*#*)&!D1]",uniqueMatches=FALSE)
	
## End(Not run)