Name Mode Size
..
DisjointSets.cpp 100644 3 kb
DisjointSets.h 100644 2 kb
Makevars 100644 0 kb
cluster.cc 100644 12 kb
cstrsplit.cc 100644 0 kb
debug.h 100644 0 kb
desc.cc 100644 6 kb
desc.h 100644 3 kb
fingerprints.cc 100644 4 kb
formats.cc 100644 6 kb
molecule.cc 100644 3 kb
molecule.h 100644 1 kb
r_wrap.cc 100644 54 kb
script.cc 100644 1 kb
script.h 100644 1 kb
similarity.cc 100644 2 kb
README.md
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. ChemmineR is hosted on [Bioconductor](http://www.bioconductor.org) where you can find the [Release](http://www.bioconductor.org/packages/2.14/bioc/html/ChemmineR.html) version and the [Development](http://www.bioconductor.org/packages/devel/bioc/html/ChemmineR.html) version.