LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
.requirements/base.in
.requirements/dev.in
.requirements/docs.in
.requirements/graphs.in
.requirements/rxn.in
gauche/__init__.py
gauche/gp.py
gauche.egg-info/PKG-INFO
gauche.egg-info/SOURCES.txt
gauche.egg-info/dependency_links.txt
gauche.egg-info/requires.txt
gauche.egg-info/top_level.txt
gauche/dataloader/__init__.py
gauche/dataloader/data_utils.py
gauche/dataloader/dataloader.py
gauche/dataloader/molprop_loader.py
gauche/dataloader/reaction_loader.py
gauche/datasets/__init__.py
gauche/datasets/property_prediction/ESOL.csv
gauche/datasets/property_prediction/FreeSolv.csv
gauche/datasets/property_prediction/Lipophilicity.csv
gauche/datasets/property_prediction/Photoswitch.csv
gauche/datasets/property_prediction/__init__.py
gauche/datasets/proteins/__init__.py
gauche/datasets/proteins/petase_151_mutants.csv
gauche/datasets/reactions/DreherDoyle.csv
gauche/datasets/reactions/SuzukiMiyaura.csv
gauche/datasets/reactions/__init__.py
gauche/kernels/__init__.py
gauche/kernels/fingerprint_kernels/__init__.py
gauche/kernels/fingerprint_kernels/braun_blanquet_kernel.py
gauche/kernels/fingerprint_kernels/dice_kernel.py
gauche/kernels/fingerprint_kernels/faith_kernel.py
gauche/kernels/fingerprint_kernels/forbes_kernel.py
gauche/kernels/fingerprint_kernels/inner_product_kernel.py
gauche/kernels/fingerprint_kernels/intersection_kernel.py
gauche/kernels/fingerprint_kernels/minmax_kernel.py
gauche/kernels/fingerprint_kernels/otsuka_kernel.py
gauche/kernels/fingerprint_kernels/rand_kernel.py
gauche/kernels/fingerprint_kernels/rogers_tanimoto_kernel.py
gauche/kernels/fingerprint_kernels/russell_rao_kernel.py
gauche/kernels/fingerprint_kernels/sogenfrei_kernel.py
gauche/kernels/fingerprint_kernels/sokal_sneath_kernel.py
gauche/kernels/fingerprint_kernels/tanimoto_kernel.py
gauche/kernels/graph_kernels/__init__.py
gauche/kernels/graph_kernels/grakel_kernels.py
gauche/kernels/string_kernels/__init__.py
gauche/kernels/string_kernels/sskkernel.py
gauche/representations/__init__.py
gauche/representations/fingerprints.py
gauche/representations/graphs.py
gauche/representations/strings.py
tests/test_gp.py
tests/test_dataloaders/test_molprop_loader.py
tests/test_dataloaders/test_reaction_loader.py
tests/test_kernels/test_fingerprint_kernels/test_braun_blanquet_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_dice_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_faith_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_forbes_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_inner_product_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_intersection_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_minmax_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_otsuka_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_rand_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_rogers_tanimoto_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_russell_rao_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_sogenfrei_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_sokal_sneath_kernel.py
tests/test_kernels/test_fingerprint_kernels/test_tanimoto_kernel.py
tests/test_kernels/test_graph_kernels/test_edge_histogram_kernel.py
tests/test_kernels/test_graph_kernels/test_graphlet_sampling_kernel.py
tests/test_kernels/test_graph_kernels/test_neighborhood_hash_kernel.py
tests/test_kernels/test_graph_kernels/test_random_walk_kernel.py
tests/test_kernels/test_graph_kernels/test_random_walk_labeled_kernel.py
tests/test_kernels/test_graph_kernels/test_shortest_path_kernel.py
tests/test_kernels/test_graph_kernels/test_shortest_path_labeled_kernel.py
tests/test_kernels/test_graph_kernels/test_vertex_histogram_kernel.py
tests/test_kernels/test_graph_kernels/test_weisfeiler_lehman_kernel.py