smiles2sdf

smiles2sdfOB


	  A named vector of SMILES strings. The names will be used to name the SDF objects.


smiles


	Accepts a named vector or <code>SMIset</code> of 
	SMILES (Simplified Molecular Input Line Entry Specification) strings and
	returns its equivalent as an <code>SDFset</code> container. 
	
	This function runs in two modes. If ChemmineOB is available then it will use OpenBabel
	to convert all the given smiles into an SDFset with 2D coordinates. Otherwise
	the compound is submitted to the ChemMine Tools web service for conversion
	with the Open Babel Open Source Chemistry Toolbox. In this case only the first element
	will be used since this is a very slow operation.


 utilities

ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Thomas Girke

ChemmineR

Cheminformatics Toolkit for R

smiles2sdf function

A named vector of SMILES strings. The names will be used to name the SDF objects.

Accepts a named vector or <code>SMIset</code> of 
	SMILES (Simplified Molecular Input Line Entry Specification) strings and
	returns its equivalent as an <code>SDFset</code> container. 
	
	This function runs in two modes. If ChemmineOB is available then it will use OpenBabel
	to convert all the given smiles into an SDFset with 2D coordinates. Otherwise
	the compound is submitted to the ChemMine Tools web service for conversion
	with the Open Babel Open Source Chemistry Toolbox. In this case only the first element
	will be used since this is a very slow operation.

smiles2sdf: Convert SMILES (`character`) to `SDFset`

Description

Usage

Arguments

Value

References

Examples