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

smartsSearchOB

R Documentation

SMARTS Search OB

Description

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

Usage

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

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

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.