Dependency for the framework proposed in "A graph-based machine learning framework to assign empirical interaction parameters for novel molecules"
Forked from ATB-UQ/NXMol for the purposes of building the framework in the paper "A graph-based machine learning framework to assign empirical interaction parameters for novel molecules" (doi here). Note this was forked by me personally, and then forked again from that with owner = OMaraLab.
# cloen this repo
cd NXMol
pip install .
Original repo authors: Josef Holownia, Callum Macfarlane
Fork author: Yao Fu