LICENSE
MANIFEST.in
README.md
grid.jpg
setup.py
Coordinate/__init__.py
Coordinate/autoDFT.py
Coordinate/comparator.py
Coordinate/gcutil.py
Coordinate/plotting.py
Coordinate/randomSpheres.py
Coordinate/TurboCoord.egg-info/PKG-INFO
Coordinate/TurboCoord.egg-info/SOURCES.txt
Coordinate/TurboCoord.egg-info/dependency_links.txt
Coordinate/TurboCoord.egg-info/requires.txt
Coordinate/TurboCoord.egg-info/top_level.txt
Coordinate/__pycache__/__init__.cpython-39.pyc
Coordinate/__pycache__/autoDFT.cpython-310.pyc
Coordinate/__pycache__/autoDFT.cpython-39.pyc
Coordinate/__pycache__/gcutil.cpython-310.pyc
Coordinate/__pycache__/randomSpheres.cpython-310.pyc
Coordinate/docs/parameters.yaml
dist/TurboCoord-0.0.1-py3-none-any.whl
examples/create_control_file/define.log
examples/create_control_file/less-terts-noferr-thf-def2-TZVPP.xyz
examples/create_control_file/ltnf_prep.py
examples/create_control_file/readme.md
examples/sample_ligand_pockets/ltnf_sampling.py
utils/get_Structure_Energy.sh
utils/move_xyzs.sh
utils/noTHF-molecule.xyz
utils/obabel_install.sh
utils/prepareFiles.py
utils/test.xyz
utils/thf.xyz
utils/command_line/define.py