CheTo - RC(=O)R
CheTo (ChemicalTopic) allows to apply topic modeling, a method developed in the text-mining field, to chemical data. Please see our recent publication for detailed information:
Schneider, N.; Fechner, N.; Landrum, G. A.; Stiefl, N. Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. 2017, http://pubs.acs.org/doi/10.1021/acs.jcim.7b00249
An interactive web page showing an exemplary topic model of data set A from our paper can be found here http://www.t5informatics.com/Papers/InteractiveTopicModelDatasetA.html
To install CheTo using Conda, simply run:
conda install -c rdkit cheto
Using CheTo in KNIME: http://rdkit.blogspot.ch/2017/08/chemical-topic-modeling-with-rdkit-and.html
After publication of our article we were made aware that applying topic modeling to chemical data was also suggested by Rajarshi Guha in 2012 in his blog (http://blog.rguha.net/?p=997).