ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpenBabel 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.

ChemmineOB is hosted on Bioconductor where you can find the Release version and the Development version.

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