A Simple Bond Predictor

Tired of lookup tables?

pip install git+https://github.com/atomicarchitects/bond-predictor.git

Then, run against a single molecule:

predict-bonds benzene.xyz -o benzene.sdf

Or, against a directory of molecules:

predict-bonds molecules-xyz/ -o molecules-sdf --extension sdf

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
exported		exported
src/bond_predictor		src/bond_predictor
.gitignore		.gitignore
.python-version		.python-version
README.md		README.md
bond_predictor.pt2		bond_predictor.pt2
pyproject.toml		pyproject.toml
qm9.ipynb		qm9.ipynb
requirements-dev.in		requirements-dev.in
requirements.in		requirements.in
train.ipynb		train.ipynb

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