LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
src/Auto3D/.gitignore
src/Auto3D/LICENSE
src/Auto3D/README.md
src/Auto3D/SPE.py
src/Auto3D/__init__.py
src/Auto3D/auto3D.py
src/Auto3D/auto3D.yml
src/Auto3D/auto3d_logo.png
src/Auto3D/isomer_engine.py
src/Auto3D/ranking.py
src/Auto3D/utils.py
src/Auto3D.egg-info/PKG-INFO
src/Auto3D.egg-info/SOURCES.txt
src/Auto3D.egg-info/dependency_links.txt
src/Auto3D.egg-info/requires.txt
src/Auto3D.egg-info/top_level.txt
src/Auto3D/ASE/__init__.py
src/Auto3D/ASE/geometry.py
src/Auto3D/ASE/thermo.py
src/Auto3D/batch_opt/ANI2xt energies and repulsion.ipynb
src/Auto3D/batch_opt/ANI2xt.py
src/Auto3D/batch_opt/__init__.py
src/Auto3D/batch_opt/batchopt.py
src/Auto3D/input/case1.smi
src/Auto3D/input/case1_2.smi
src/Auto3D/input/case1_3.smi
src/Auto3D/input/cyclo_stereo.smi
src/Auto3D/input/examples.smi
src/Auto3D/input/r_s.smi
src/Auto3D/input/smi4.smi
src/Auto3D/input/smiles.smi
src/Auto3D/input/smiles2.smi
src/Auto3D/input/smiles3.smi
src/Auto3D/input/smiles4.smi
src/Auto3D/input/stereo.smi
src/Auto3D/input/sugars.smi
src/Auto3D/input/taut.smi
src/Auto3D/input/test.smi
src/Auto3D/models/__init__.py
src/Auto3D/models/aimnet2nqed_pc14iall_b97m.jpt
src/Auto3D/models/aimnet2nqed_pc14iall_b97m_sae.jpt
src/Auto3D/models/ani2xt_seed0.pt