ChemmineR: Cheminformatics Toolkit for R

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.

Package details

AuthorY. Eddie Cao, Kevin Horan, Tyler Backman, Thomas Girke
Bioconductor views BiomedicalInformatics CellBasedAssays Cheminformatics Clustering DataImport Infrastructure Metabolomics MicrotitrePlateAssay Pharmacogenetics Pharmacogenomics Proteomics Visualization
MaintainerThomas Girke <>
Package repositoryView on Bioconductor
Installation Install the latest version of this package by entering the following in R:
if (!requireNamespace("BiocManager", quietly = TRUE))


Try the ChemmineR package in your browser

Any scripts or data that you put into this service are public.

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.