Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

A Companion Application

This is a companion application for the Molecular Formula LOGP (MF-LOGP) algorithm that can predict single component partition coefficients for organic compounds simply with its molecular formula. Click here to see the full published article in the Journal of Cheminformatics.

To use the web application, please type the formula of interest into the "Molecular Formula Input" box. To seperate multiple molecular formula, please use a single line for each unique molecular formula entry in a numeric list format as shown below. Once all formulas are formated properly, press "Calculate" to run the MF-LOGP algorithm. The "Clear" button will remove all entries, and the "Export as CSV" will export the imported formulas and calculated partition coefficients as a table within a csv file.

For all questions, contact Dr. Andrew Teixeira at arteixeira@wpi.edu.

If you have a dataset with molecular formulas, you can upload the file below to parse the content rather than manually entering the formulas. However, the file must have the formulas in this format.

      Note: Model may take ~5 seconds after pressing calculate.*