This is a software for QSAR prediction and molecule design by deep learning.
Tested on python3.6(conda virtual environment)
See requirements.txt and run pip install -r requirement.txt.
You have to install a valid version of rdkit. For python3.6 in conda virtual environment, you can install with conda install conda-forge::rdkit. To create a conda virtual enviroment for python3.6, run conda create --name py36 python=3.6 and use source activate py36 and source deactivate py36 to activate and deactivate the virtual environment.
Enter folder QSAR-GUI and run python main.py
The name of the Software is PyMolPredictor. The window of the Software has 3 parts: a menubar on the top, a toolbar below the menubar, and the main window under the memubar. The menubar consists of various kinds of operations. The toolbar is made up of shortcuts of operations in the menubar. The main window is the main part for loading data and model, training models, making predictions, designing molecules, saving and outputing models and so on. In the main window, there are 4 tabs: Data Processing, Model Training, Result Analysis, Activity Prediction, and Molecule Design.
See docs for more information.