GraPE-Chem - Graph-based Property Estimation for Chemistry
This is a python package to support Chemical property prediction using PyTorch and PyTorch Geometric. The ambition of this project is to build a flexible pipeline that lets users go from molecule descriptors (SMILES) to a fully functioning Graph Neural Network and allow for useful customization at every step.
Installing the toolbox
To use the package, please run the following inside of a terminal:
pip install grape-chem
Demonstrations and Use
After installing, the package will work like any other. See Demo
and Advanced Demo for an introduction of how the toolbox can be used.