LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
molcomplex/__init__.py
molcomplex/__main__.py
molcomplex/complex_funcs.py
molcomplex/complex_object.py
molcomplex/descriptors.py
molcomplex/molcomplex.py
molcomplex.egg-info/PKG-INFO
molcomplex.egg-info/SOURCES.txt
molcomplex.egg-info/dependency_links.txt
molcomplex.egg-info/requires.txt
molcomplex.egg-info/top_level.txt
molcomplex/metrics/bertz.f
molcomplex/metrics/boettcher.py
molcomplex/metrics/fpscores.pkl.gz
molcomplex/metrics/proudfoot.py
molcomplex/metrics/rucker_twc.py
molcomplex/metrics/sa_score.py
molcomplex/metrics/sps_score.py
molcomplex/metrics/standalone_model_numpy.py
molcomplex/models/example_model/checkpoint
molcomplex/models/example_model/model.ckpt-1.meta
molcomplex/models/example_model/model.ckpt-10.meta
molcomplex/models/example_model/model.ckpt-11.meta
molcomplex/models/example_model/model.ckpt-12.meta
molcomplex/models/example_model/model.ckpt-13.meta
molcomplex/models/example_model/model.ckpt-14.meta
molcomplex/models/example_model/model.ckpt-15.meta
molcomplex/models/example_model/model.ckpt-16.meta
molcomplex/models/example_model/model.ckpt-17.meta
molcomplex/models/example_model/model.ckpt-18.meta
molcomplex/models/example_model/model.ckpt-19.meta
molcomplex/models/example_model/model.ckpt-2.meta
molcomplex/models/example_model/model.ckpt-20.meta
molcomplex/models/example_model/model.ckpt-21.meta
molcomplex/models/example_model/model.ckpt-22.meta
molcomplex/models/example_model/model.ckpt-23.meta
molcomplex/models/example_model/model.ckpt-24.meta
molcomplex/models/example_model/model.ckpt-25.meta
molcomplex/models/example_model/model.ckpt-26.meta
molcomplex/models/example_model/model.ckpt-27.meta
molcomplex/models/example_model/model.ckpt-28.meta
molcomplex/models/example_model/model.ckpt-29.meta
molcomplex/models/example_model/model.ckpt-3.meta
molcomplex/models/example_model/model.ckpt-30.meta
molcomplex/models/example_model/model.ckpt-31.meta
molcomplex/models/example_model/model.ckpt-32.meta
molcomplex/models/example_model/model.ckpt-33.meta
molcomplex/models/example_model/model.ckpt-34.meta
molcomplex/models/example_model/model.ckpt-35.meta
molcomplex/models/example_model/model.ckpt-36.meta
molcomplex/models/example_model/model.ckpt-37.meta
molcomplex/models/example_model/model.ckpt-38.meta
molcomplex/models/example_model/model.ckpt-39.meta
molcomplex/models/example_model/model.ckpt-4.meta
molcomplex/models/example_model/model.ckpt-40.meta
molcomplex/models/example_model/model.ckpt-41.meta
molcomplex/models/example_model/model.ckpt-42.meta
molcomplex/models/example_model/model.ckpt-43.meta
molcomplex/models/example_model/model.ckpt-44.meta
molcomplex/models/example_model/model.ckpt-45.meta
molcomplex/models/example_model/model.ckpt-46.meta
molcomplex/models/example_model/model.ckpt-47.meta
molcomplex/models/example_model/model.ckpt-48.meta
molcomplex/models/example_model/model.ckpt-49.meta
molcomplex/models/example_model/model.ckpt-5.meta
molcomplex/models/example_model/model.ckpt-50.meta
molcomplex/models/example_model/model.ckpt-6.meta
molcomplex/models/example_model/model.ckpt-7.meta
molcomplex/models/example_model/model.ckpt-8.meta
molcomplex/models/example_model/model.ckpt-9.meta
molcomplex/models/example_model/model.final.meta
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.as_numpy.json.gz
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.as_numpy.pickle
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.data-00000-of-00001
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.index
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.2015_Drugs_v2
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class1
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class10
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class2
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class3
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class4
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class5
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class6
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class7
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class8
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class9
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.2.1
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.2.4
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.2.5
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.3.6
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.3.7
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.3.8
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.6.2
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.6.4
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.6.8
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.7.4
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.7.6
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.7.7
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.7.9
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive.uspto50k_class_1.8.5
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.interactive_SHERIDAN
molcomplex/models/full_reaxys_model_1024bool/model.ckpt-10654.meta
molcomplex/models/full_reaxys_model_1024bool/model.hist
molcomplex/models/full_reaxys_model_1024bool/model.reaxys_limit10000000000.txt.summary
molcomplex/models/full_reaxys_model_1024uint8/model.ckpt-10654.as_numpy.json.gz
molcomplex/models/full_reaxys_model_1024uint8/model.ckpt-10654.as_numpy.pickle
molcomplex/models/full_reaxys_model_1024uint8/model.ckpt-10654.data-00000-of-00001
molcomplex/models/full_reaxys_model_1024uint8/model.ckpt-10654.index
molcomplex/models/full_reaxys_model_1024uint8/model.ckpt-10654.meta
molcomplex/models/full_reaxys_model_1024uint8/model.hist
molcomplex/models/full_reaxys_model_1024uint8/model.reaxys_limit10000000000.txt.summary
molcomplex/models/full_reaxys_model_2048bool/__init__.py
molcomplex/models/full_reaxys_model_2048bool/model.ckpt-10654.as_numpy.json.gz
molcomplex/models/full_reaxys_model_2048bool/model.ckpt-10654.as_numpy.pickle
molcomplex/models/full_reaxys_model_2048bool/model.ckpt-10654.data-00000-of-00001
molcomplex/models/full_reaxys_model_2048bool/model.ckpt-10654.index
molcomplex/models/full_reaxys_model_2048bool/model.ckpt-10654.meta
molcomplex/models/full_reaxys_model_2048bool/model.hist
molcomplex/models/full_reaxys_model_2048bool/model.reaxys_limit10000000000.txt.summary