ChemmineOB
This package 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. This package aims to make a subset of these utilities available from within R.
Topics
Collections
Details
- Tool Type:
- command-line tool, library
- Operating Systems:
- Linux, Windows, Mac
- Programming Languages:
- R
- Added:
- 1/17/2017
- Last Updated:
- 12/10/2018
Operations
Publications
Huber W, Carey VJ, Gentleman R, Anders S, Carlson M, Carvalho BS, Bravo HC, Davis S, Gatto L, Girke T, Gottardo R, Hahne F, Hansen KD, Irizarry RA, Lawrence M, Love MI, MacDonald J, Obenchain V, Oleś AK, Pagès H, Reyes A, Shannon P, Smyth GK, Tenenbaum D, Waldron L, Morgan M. Orchestrating high-throughput genomic analysis with Bioconductor. Nature Methods. 2015;12(2):115-121. doi:10.1038/nmeth.3252. PMID:25633503. PMCID:PMC4509590.
DOI: 10.1038/nmeth.3252