smartsSearchOB: SMARTS Search OB

Description Usage Arguments Value Author(s) Examples

View source: R/sim.R

Description

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

Usage

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smartsSearchOB(sdfset, smartsPattern, uniqueMatches = TRUE)

Arguments

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.

Value

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

Author(s)

Kevin Horan

Examples

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

ChemmineR documentation built on July 4, 2017, 10:05 a.m.