fingerprint_OB


	  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 <code>forEachMol</code> function, see the example.
	

obmolRefs


	  The name of the fingerprint to generate. A list of available names can be found with 
	  "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".
	

fingerprintName


	Generates fingerprints using OpenBabel. The compound format
	can be specified as anything supported by OpenBabel.
	The fingerprint name can also be specified.


ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpelBabel C++ project. OpenBabel is an open source cheminformatics toolbox that includes utilities for structure format interconversions, descriptor calculations, compound similarity searching and more. ChemineOB aims to make a subset of these utilities available from within R. For non-developers, ChemineOB is primarily intended to be used from ChemmineR as an add-on package rather than used directly.

fingerprint_OB: Fingerprints from OpenBabel

Description

Usage

Arguments

Value

Examples