Cheminformatics

This repository contains small computational chemistry related weekend-projects that I find interesting and areas that I am exploring.

Notes

-Formatting most files using black

mamba create -n maize_mlfsm_uma python=3.11
pip install fairchem-core
cd maize
pip install -e .
pip install mlfsm

Name		Name	Last commit message	Last commit date
Latest commit History 16 Commits
Exploring_Boltz_2.ipynb		Exploring_Boltz_2.ipynb
README.md		README.md
SchNet_Feature_Vectors.ipynb		SchNet_Feature_Vectors.ipynb
maize_mlfsm_uma.py		maize_mlfsm_uma.py
test_molecule.pdb		test_molecule.pdb