**GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow** 



GraphVF is designed for controllable 3D molecule generation conditioned on protein pockets, which seamlessly integrates geometrical and skeletal restraints into a variational flow framework. Our implementation is adapted from one of our baseline, GraphBP. (https://github.com/divelab/GraphBP)


Requirements:

python 3.8.3

torch 1.12.1+cu116

rdkit 2022.3.5

bio 1.4.0


Datasets:

...


Generation:

Set configurations in config.py and simply run

python main_gen.py.


Controllable Generation:

First run ...

Then set ... in config.py and run

python main_gen.py.


Evaluation:

...


Training:

Set configurations in config.py and simply run

python main.py.
