smartsSearch_OB: SMARTS Search

In ChemmineOB: R interface to a subset of OpenBabel functionalities

Description

Returns the number of matches found for each compound given.

Usage

smartsSearch_OB(obmolRefs, smartsPattern, uniqueMatches = TRUE)

Arguments

obmolRefs	A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to compute properites for. If you have your molecules in string format, you can create a list of OBMol references using the forEachMol function, see the example.
smartsPattern	Any valid SMARTS pattern.
uniqueMatches	Should only unique matches be counted?

Value

A vector of counts.

Author(s)

Kevin Horan

Examples

## Not run: 
	molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
	smartsSearch_OB(molRefs,"[CH3X4]")

## End(Not run)

ChemmineOB documentation built on April 13, 2021, 6:03 p.m.