Predicting Solubility (LogS) values of molecules
*Data obtained from the John S. Delaney. ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. J. Chem. Inf. Comput. Sci. 2004, 44, 3, 1000-1005.
1.Clone the repository using git clone https://github.com/anastzel/regression-solubility.git
2.Install Anaconda or Miniconda
3.Create a virtual environment and activate it
conda create -n regression-solubility python=3.8
source activate regression-solubility
4.Install dependencies with pip install -r requirements.txt
To run the Demo open Anaconda prompt and navigate to the repository folder.
Then run streamlit run solubility_app.py.
A browser's tab should open containing the application's demo.