multi-LigandDiff is now available.

LigandDiff

This repository is the official implementation of the ligands generation for 3D transition metal complexes.

Download all datasets from this link

To generate ligands, run generate.py with your own complex in .xyz format.

Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
data		data
image		image
model		model
src		src
LICENSE		LICENSE
README.md		README.md
config.yml		config.yml
dataset.ipynb		dataset.ipynb
generate.py		generate.py
ppr.py		ppr.py
sampling.py		sampling.py
train.py		train.py