smartsSearchOB {ChemmineR} | 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)

[Package ChemmineR version 3.36.0 Index]