MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
OFRCalc.egg-info/PKG-INFO
OFRCalc.egg-info/SOURCES.txt
OFRCalc.egg-info/dependency_links.txt
OFRCalc.egg-info/entry_points.txt
OFRCalc.egg-info/requires.txt
OFRCalc.egg-info/top_level.txt
ofrcalc/__init__.py
ofrcalc/__main__.py
ofrcalc/_version.py
ofrcalc/cli.py
ofrcalc/classes/__init__.py
ofrcalc/classes/atom3D.py
ofrcalc/classes/globalvars.py
ofrcalc/classes/mol3D.py
ofrcalc/classes/ofrclass.py
ofrcalc/data/__init__.py
ofrcalc/data/ofrmod/__init__.py
ofrcalc/data/ofrmod/feature_names.p
ofrcalc/data/ofrmod/single-ANN_mean_x.csv
ofrcalc/data/ofrmod/single-ANN_mean_y.csv
ofrcalc/data/ofrmod/single-ANN_model.h5
ofrcalc/data/ofrmod/single-ANN_model.json
ofrcalc/data/ofrmod/single-ANN_var_x.csv
ofrcalc/data/ofrmod/single-ANN_var_y.csv
ofrcalc/examples/__init__.py
ofrcalc/examples/examplePic.png
ofrcalc/examples/sampleInput.txt
ofrcalc/examples/sampleInputThree.txt
ofrcalc/examples/sampleInputTwo.txt
ofrcalc/routines/__init__.py
ofrcalc/routines/autocorrelation.py
ofrcalc/routines/inputparser.py
ofrcalc/routines/iomanager.py
ofrcalc/routines/ofrgui.py
ofrcalc/routines/procsmiles.py
ofrcalc/routines/runmanager.py
ofrcalc/routines/visupfuns.py
tests/__init__.py
tests/test_1.py
tests/test_3.py
tests/test_5.py
tests/refs/sampleOutput.csv
tests/refs/sampleOutputLong.csv
tests/refs/sampleOutputThree.csv
tests/refs/sampleOutputTwo.csv