I recently described a REST based service for performing PCA-based visualization of chemical spaces. By visiting a URL of the form
http://rguha.ath.cx/~rguha/cicc/rest/chemspace/default/
c1ccccc1,c1ccccc1CC,c1ccccc1CCC,C(=O)C(=O),CC(=O)O
one would get a HTML, plain text or JSON page containing the first two principal components for the molecules specified. With this data one can generate a simple 2D plot of the distributions of molecules [...]
Posts Tagged ‘pca’
Extending the REST PCA Service
Posted in cheminformatics, software, tagged python, mod_python, REST, pca, numpy on January 3, 2009 | 12 Comments »
The ONS Challenge & Visualizing Chemical Space
Posted in cheminformatics, visualization, tagged diversity, numpy, pca, python on December 30, 2008 | 7 Comments »
The ONSChallenge has been running for some time now and the simple web query form that tied in the data from Google Docs along with web services from IU has turned out to be pretty handy. With more and more data becoming available, I had done some initial exploratory analysis of the measured solubilities. One [...]
