https://github.com/rdkit/CheTo

CheTo - Chemical Topic Modeling
https://github.com/rdkit/CheTo

Last synced: 3 months ago
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CheTo - Chemical Topic Modeling

• Host: GitHub
• URL: https://github.com/rdkit/CheTo
• Owner: rdkit
• License: bsd-3-clause
• Created: 2017-05-03T12:47:55.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2021-04-12T13:33:39.000Z (over 3 years ago)
• Last Synced: 2024-03-25T20:06:01.029Z (9 months ago)
• Language: Jupyter Notebook
• Homepage:
• Size: 2.25 MB
• Stars: 33
• Watchers: 7
• Forks: 15
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
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](http://pubs.acs.org/doi/10.1021/acs.jcim.7b00249)

The [supplementary](http://pubs.acs.org/doi/suppl/10.1021/acs.jcim.7b00249) of the paper contains exemplary data sets extracted from the [ChEMBL database](https://www.ebi.ac.uk/chembl/) and Jupyter notebooks to run the experiments described in the paper.

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](http://www.t5informatics.com/Papers/InteractiveTopicModelDatasetA.html)

**Installation**

To install CheTo using Conda, simply run:

  `conda install -c rdkit cheto`

  

**Further reading**

Using CheTo in KNIME: [http://rdkit.blogspot.ch/2017/08/chemical-topic-modeling-with-rdkit-and.html](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](http://blog.rguha.net/?p=997)).