├── .github └── workflows │ ├── CI.yml │ └── Coverage.yml ├── .gitignore ├── .vscode ├── c_cpp_properties.json ├── settings.json └── tasks.json ├── CMakeLists.txt ├── LICENSE.APACHE ├── LICENSE.GNU ├── README.md ├── cmake ├── FindGit.cmake ├── Modules │ ├── FindNumPy.cmake │ ├── FindOpenBabel2.cmake │ ├── FindOpenBabel3.cmake │ └── FindSphinx.cmake ├── config.h.in ├── git_revision.cmake └── safeguards.cmake ├── docs ├── 404.html ├── CMakeLists.txt ├── Doxyfile.in ├── DoxygenLayout.xml ├── Gemfile ├── Gemfile.lock ├── _config.yml ├── _includes │ ├── disqus.html │ ├── doc_sidebar.html │ ├── facebook.html │ ├── footer.html │ ├── google-analytics.html │ ├── head.html │ ├── jumbotron.html │ ├── navigation.html │ ├── search-lunr.html │ ├── tutorial_sidebar.html │ └── twitter.html ├── _layouts │ ├── default.html │ ├── docs.html │ ├── full.html │ ├── page.html │ └── tutorials.html ├── _tutorials │ ├── custom_atom_typer_example.html │ ├── custom_atom_typer_example.ipynb │ ├── grid_single_molecule.html │ ├── grid_single_molecule.ipynb │ ├── train_basic_CNN_with_PyTorch.html │ ├── train_basic_CNN_with_PyTorch.ipynb │ ├── train_basic_CNN_with_Tensorflow.html │ ├── train_basic_CNN_with_Tensorflow.ipynb │ ├── train_simple_cartesian_reduction.html │ └── train_simple_cartesian_reduction.ipynb ├── about.md ├── assets │ ├── css │ │ ├── docs.css │ │ └── styles.scss │ └── js │ │ ├── docs.min.js │ │ └── lunr.js ├── cpp │ ├── .buildinfo │ ├── .doctrees │ │ ├── environment.pickle │ │ └── index.doctree │ ├── _sources │ │ └── index.rst.txt │ ├── _static │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── file.png │ │ ├── fonts │ │ │ ├── Inconsolata-Bold.ttf │ │ │ ├── Inconsolata-Regular.ttf │ │ │ ├── Inconsolata.ttf │ │ │ ├── Lato-Bold.ttf │ │ │ ├── Lato-Regular.ttf │ │ │ ├── Lato │ │ │ │ ├── lato-bold.eot │ │ │ │ ├── lato-bold.ttf │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-bolditalic.eot │ │ │ │ ├── lato-bolditalic.ttf │ │ │ │ ├── lato-bolditalic.woff │ │ │ │ ├── lato-bolditalic.woff2 │ │ │ │ ├── lato-italic.eot │ │ │ │ ├── lato-italic.ttf │ │ │ │ ├── lato-italic.woff │ │ │ │ ├── lato-italic.woff2 │ │ │ │ ├── lato-regular.eot │ │ │ │ ├── lato-regular.ttf │ │ │ │ ├── lato-regular.woff │ │ │ │ └── lato-regular.woff2 │ │ │ ├── RobotoSlab-Bold.ttf │ │ │ ├── RobotoSlab-Regular.ttf │ │ │ ├── RobotoSlab │ │ │ │ ├── roboto-slab-v7-bold.eot │ │ │ │ ├── roboto-slab-v7-bold.ttf │ │ │ │ ├── roboto-slab-v7-bold.woff │ │ │ │ ├── roboto-slab-v7-bold.woff2 │ │ │ │ ├── roboto-slab-v7-regular.eot │ │ │ │ ├── roboto-slab-v7-regular.ttf │ │ │ │ ├── roboto-slab-v7-regular.woff │ │ │ │ └── roboto-slab-v7-regular.woff2 │ │ │ ├── fontawesome-webfont.eot │ │ │ ├── fontawesome-webfont.svg │ │ │ ├── fontawesome-webfont.ttf │ │ │ ├── fontawesome-webfont.woff │ │ │ └── fontawesome-webfont.woff2 │ │ ├── jquery-3.4.1.js │ │ ├── jquery-3.5.1.js │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ ├── modernizr.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── underscore-1.12.0.js │ │ ├── underscore-1.3.1.js │ │ └── underscore.js │ ├── genindex.html │ ├── index.html │ ├── objects.inv │ ├── search.html │ ├── searchindex.js │ └── xml │ │ ├── atom__typer_8cpp.xml │ │ ├── atom__typer_8h.xml │ │ ├── cartesian__grid_8cpp.xml │ │ ├── cartesian__grid_8h.xml │ │ ├── classlibmolgrid_1_1AtomIndexTypeMapper.xml │ │ ├── classlibmolgrid_1_1AtomIndexTyper.xml │ │ ├── classlibmolgrid_1_1AtomTyper.xml │ │ ├── classlibmolgrid_1_1AtomVectorTyper.xml │ │ ├── classlibmolgrid_1_1BalancedExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1CallbackIndexTyper.xml │ │ ├── classlibmolgrid_1_1CallbackVectorTyper.xml │ │ ├── classlibmolgrid_1_1CartesianGrid.xml │ │ ├── classlibmolgrid_1_1CoordCache.xml │ │ ├── classlibmolgrid_1_1ElementIndexTyper.xml │ │ ├── classlibmolgrid_1_1ExampleDataset.xml │ │ ├── classlibmolgrid_1_1ExampleExtractor.xml │ │ ├── classlibmolgrid_1_1ExampleProvider.xml │ │ ├── classlibmolgrid_1_1ExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1FileAtomMapper.xml │ │ ├── classlibmolgrid_1_1FileMappedElementTyper.xml │ │ ├── classlibmolgrid_1_1FileMappedGninaTyper.xml │ │ ├── classlibmolgrid_1_1GninaIndexTyper.xml │ │ ├── classlibmolgrid_1_1GninaVectorTyper.xml │ │ ├── classlibmolgrid_1_1Grid.xml │ │ ├── classlibmolgrid_1_1GridInterpolater.xml │ │ ├── classlibmolgrid_1_1GridMaker.xml │ │ ├── classlibmolgrid_1_1Grid_3_01Dtype_00_011_00_01isCUDA_01_4.xml │ │ ├── classlibmolgrid_1_1GroupedExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1ManagedGrid.xml │ │ ├── classlibmolgrid_1_1ManagedGridBase.xml │ │ ├── classlibmolgrid_1_1ManagedGrid_3_01Dtype_00_011_01_4.xml │ │ ├── classlibmolgrid_1_1MappedAtomIndexTyper.xml │ │ ├── classlibmolgrid_1_1NullIndexTyper.xml │ │ ├── classlibmolgrid_1_1Quaternion.xml │ │ ├── classlibmolgrid_1_1ReceptorStratifiedExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1SamplingExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1StringCache.xml │ │ ├── classlibmolgrid_1_1SubsetAtomMapper.xml │ │ ├── classlibmolgrid_1_1SubsettedElementTyper.xml │ │ ├── classlibmolgrid_1_1SubsettedGninaTyper.xml │ │ ├── classlibmolgrid_1_1Transform.xml │ │ ├── classlibmolgrid_1_1UniformExampleRefProvider.xml │ │ ├── classlibmolgrid_1_1ValueStratifiedExampleRefProfider.xml │ │ ├── combine.xslt │ │ ├── common_8h.xml │ │ ├── compound.xsd │ │ ├── coord__cache_8cpp.xml │ │ ├── coord__cache_8h.xml │ │ ├── coordinateset_8cpp.xml │ │ ├── coordinateset_8cu.xml │ │ ├── coordinateset_8h.xml │ │ ├── dir_25b2ec8b9a8f5bcdcf0aa46bbf328d5a.xml │ │ ├── dir_68267d1309a1af8e8297ef4c3efbcdba.xml │ │ ├── dir_d44c64559bbebec7f509842c48db8b23.xml │ │ ├── example_8cpp.xml │ │ ├── example_8h.xml │ │ ├── example__dataset_8cpp.xml │ │ ├── example__dataset_8h.xml │ │ ├── example__extractor_8cpp.xml │ │ ├── example__extractor_8h.xml │ │ ├── example__provider_8cpp.xml │ │ ├── example__provider_8h.xml │ │ ├── exampleref__providers_8cpp.xml │ │ ├── exampleref__providers_8h.xml │ │ ├── grid_8h.xml │ │ ├── grid__interpolater_8cpp.xml │ │ ├── grid__interpolater_8cu.xml │ │ ├── grid__interpolater_8h.xml │ │ ├── grid__io_8cpp.xml │ │ ├── grid__io_8h.xml │ │ ├── grid__maker_8cpp.xml │ │ ├── grid__maker_8cu.xml │ │ ├── grid__maker_8h.xml │ │ ├── index.xml │ │ ├── index.xsd │ │ ├── libmolgrid_8cpp.xml │ │ ├── libmolgrid_8h.xml │ │ ├── managed__grid_8h.xml │ │ ├── namespaceOpenBabel.xml │ │ ├── namespaceboost.xml │ │ ├── namespaceboost_1_1algorithm.xml │ │ ├── namespacelibmolgrid.xml │ │ ├── namespacestd.xml │ │ ├── quaternion_8h.xml │ │ ├── structlibmolgrid_1_1CoordinateSet.xml │ │ ├── structlibmolgrid_1_1Example.xml │ │ ├── structlibmolgrid_1_1ExampleProviderSettings.xml │ │ ├── structlibmolgrid_1_1ExampleRef.xml │ │ ├── structlibmolgrid_1_1GninaIndexTyper_1_1info.xml │ │ ├── structlibmolgrid_1_1mgrid__buffer__data.xml │ │ ├── transform_8cpp.xml │ │ ├── transform_8cu.xml │ │ └── transform_8h.xml ├── docs.md ├── favicon.ico ├── images │ ├── favicon.png │ ├── jumbotron.png │ ├── main_ace.png │ ├── main_arrow.png │ ├── main_arrow2.png │ └── main_grid.png ├── index.md ├── jekyll_header.html ├── python │ ├── .buildinfo │ ├── .doctrees │ │ ├── environment.pickle │ │ └── index.doctree │ ├── _sources │ │ └── index.rst.txt │ ├── _static │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── file.png │ │ ├── fonts │ │ │ ├── Inconsolata-Bold.ttf │ │ │ ├── Inconsolata-Regular.ttf │ │ │ ├── Inconsolata.ttf │ │ │ ├── Lato-Bold.ttf │ │ │ ├── Lato-Regular.ttf │ │ │ ├── Lato │ │ │ │ ├── lato-bold.eot │ │ │ │ ├── lato-bold.ttf │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-bolditalic.eot │ │ │ │ ├── lato-bolditalic.ttf │ │ │ │ ├── lato-bolditalic.woff │ │ │ │ ├── lato-bolditalic.woff2 │ │ │ │ ├── lato-italic.eot │ │ │ │ ├── lato-italic.ttf │ │ │ │ ├── lato-italic.woff │ │ │ │ ├── lato-italic.woff2 │ │ │ │ ├── lato-regular.eot │ │ │ │ ├── lato-regular.ttf │ │ │ │ ├── lato-regular.woff │ │ │ │ └── lato-regular.woff2 │ │ │ ├── RobotoSlab-Bold.ttf │ │ │ ├── RobotoSlab-Regular.ttf │ │ │ ├── RobotoSlab │ │ │ │ ├── roboto-slab-v7-bold.eot │ │ │ │ ├── roboto-slab-v7-bold.ttf │ │ │ │ ├── roboto-slab-v7-bold.woff │ │ │ │ ├── roboto-slab-v7-bold.woff2 │ │ │ │ ├── roboto-slab-v7-regular.eot │ │ │ │ ├── roboto-slab-v7-regular.ttf │ │ │ │ ├── roboto-slab-v7-regular.woff │ │ │ │ └── roboto-slab-v7-regular.woff2 │ │ │ ├── fontawesome-webfont.eot │ │ │ ├── fontawesome-webfont.svg │ │ │ ├── fontawesome-webfont.ttf │ │ │ ├── fontawesome-webfont.woff │ │ │ └── fontawesome-webfont.woff2 │ │ ├── jquery-3.4.1.js │ │ ├── jquery-3.5.1.js │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ ├── modernizr.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── underscore-1.12.0.js │ │ ├── underscore-1.3.1.js │ │ └── underscore.js │ ├── genindex.html │ ├── index.html │ ├── objects.inv │ ├── py-modindex.html │ ├── search.html │ └── searchindex.js └── tutorials.md ├── include └── libmolgrid │ ├── atom_typer.h │ ├── cartesian_grid.h │ ├── common.h │ ├── coord_cache.h │ ├── coordinateset.h │ ├── example.h │ ├── example_dataset.h │ ├── example_extractor.h │ ├── example_provider.h │ ├── exampleref_providers.h │ ├── grid.h │ ├── grid_interpolater.h │ ├── grid_io.h │ ├── grid_maker.h │ ├── libmolgrid.h │ ├── managed_grid.h │ ├── quaternion.h │ ├── string_cache.h │ └── transform.h ├── python ├── .gitignore ├── CMakeLists.txt ├── __init__.py ├── bindings.h ├── bindings.in.cpp ├── bindings_grids.cpp ├── set_docstrings.cmake ├── setup.py └── torch_bindings.py ├── sphinx ├── cpp │ ├── Makefile │ ├── conf.py │ └── index.rst └── python │ ├── Makefile │ ├── conf.py │ ├── index.rst │ └── make.bat ├── src ├── CMakeLists.txt ├── LICENSE ├── atom_typer.cpp ├── cartesian_grid.cpp ├── coord_cache.cpp ├── coordinateset.cpp ├── coordinateset.cu ├── example.cpp ├── example_dataset.cpp ├── example_extractor.cpp ├── example_provider.cpp ├── exampleref_providers.cpp ├── grid_interpolater.cpp ├── grid_interpolater.cu ├── grid_io.cpp ├── grid_maker.cpp ├── grid_maker.cu ├── libmolgrid.cpp ├── string_cache.cpp ├── transform.cpp └── transform.cu └── test ├── .gitignore ├── CMakeLists.txt ├── bench_gridinterp.cpp ├── conftest.py ├── data ├── LIG.mol ├── REC.pdb ├── RECLIG.48.35.binmap ├── emap ├── gnina35.ligmap ├── gnina35.recmap ├── grouped.types ├── lig.molcache2 ├── ligonly.types ├── methyl.sdf ├── multilig.types ├── rec.molcache2 ├── recmap ├── single.types ├── small.types ├── smalldup.types ├── smallmol.types └── structs │ ├── 10gs │ ├── 10gs_docked_0.gninatypes │ ├── 10gs_docked_1.gninatypes │ ├── 10gs_docked_10.gninatypes │ ├── 10gs_docked_11.gninatypes │ ├── 10gs_docked_12.gninatypes │ ├── 10gs_docked_13.gninatypes │ ├── 10gs_docked_14.gninatypes │ ├── 10gs_docked_15.gninatypes │ ├── 10gs_docked_16.gninatypes │ ├── 10gs_docked_17.gninatypes │ ├── 10gs_docked_18.gninatypes │ ├── 10gs_docked_19.gninatypes │ ├── 10gs_docked_2.gninatypes │ ├── 10gs_docked_3.gninatypes │ ├── 10gs_docked_4.gninatypes │ ├── 10gs_docked_5.gninatypes │ ├── 10gs_docked_6.gninatypes │ ├── 10gs_docked_7.gninatypes │ ├── 10gs_docked_8.gninatypes │ ├── 10gs_docked_9.gninatypes │ ├── 10gs_min_0.gninatypes │ └── 10gs_rec_0.gninatypes │ ├── 187l │ ├── 187l_ligand.sdf │ ├── 187l_ligand_uff.sdf │ └── 187l_rec.pdb │ ├── 1a30 │ ├── 1a30_ligand.sdf │ ├── 1a30_ligand_uff.sdf │ └── 1a30_rec.pdb │ ├── 1ado │ ├── 1ado_ligand.sdf │ ├── 1ado_ligand_uff.sdf │ └── 1ado_rec.pdb │ ├── 1aj7 │ ├── 1aj7_ligand.sdf │ ├── 1aj7_ligand_uff.sdf │ └── 1aj7_rec.pdb │ ├── 1apv │ ├── 1apv_ligand.mol2 │ ├── 1apv_ligand_uff.sdf │ └── 1apv_rec.pdb │ ├── 1b3g │ ├── 1b3g_ligand.sdf │ ├── 1b3g_ligand_uff.sdf │ └── 1b3g_rec.pdb │ ├── 1b8o │ ├── 1b8o_docked_0.gninatypes │ ├── 1b8o_docked_1.gninatypes │ ├── 1b8o_docked_10.gninatypes │ ├── 1b8o_docked_11.gninatypes │ ├── 1b8o_docked_2.gninatypes │ ├── 1b8o_docked_3.gninatypes │ ├── 1b8o_docked_4.gninatypes │ ├── 1b8o_docked_5.gninatypes │ ├── 1b8o_docked_6.gninatypes │ ├── 1b8o_docked_7.gninatypes │ ├── 1b8o_docked_8.gninatypes │ ├── 1b8o_docked_9.gninatypes │ ├── 1b8o_min_0.gninatypes │ └── 1b8o_rec_0.gninatypes │ ├── 1ec0 │ ├── 1ec0_docked_0.gninatypes │ ├── 1ec0_docked_1.gninatypes │ ├── 1ec0_docked_10.gninatypes │ ├── 1ec0_docked_11.gninatypes │ ├── 1ec0_docked_2.gninatypes │ ├── 1ec0_docked_3.gninatypes │ ├── 1ec0_docked_4.gninatypes │ ├── 1ec0_docked_5.gninatypes │ ├── 1ec0_docked_6.gninatypes │ ├── 1ec0_docked_7.gninatypes │ ├── 1ec0_docked_8.gninatypes │ ├── 1ec0_docked_9.gninatypes │ ├── 1ec0_min_0.gninatypes │ └── 1ec0_rec_0.gninatypes │ ├── 1hvs │ ├── 1hvs_docked_0.gninatypes │ ├── 1hvs_docked_1.gninatypes │ ├── 1hvs_docked_10.gninatypes │ ├── 1hvs_docked_11.gninatypes │ ├── 1hvs_docked_12.gninatypes │ ├── 1hvs_docked_13.gninatypes │ ├── 1hvs_docked_14.gninatypes │ ├── 1hvs_docked_15.gninatypes │ ├── 1hvs_docked_2.gninatypes │ ├── 1hvs_docked_3.gninatypes │ ├── 1hvs_docked_4.gninatypes │ ├── 1hvs_docked_5.gninatypes │ ├── 1hvs_docked_6.gninatypes │ ├── 1hvs_docked_7.gninatypes │ ├── 1hvs_docked_8.gninatypes │ ├── 1hvs_docked_9.gninatypes │ ├── 1hvs_min_0.gninatypes │ └── 1hvs_rec_0.gninatypes │ ├── 1mh5 │ ├── 1mh5_docked_0.gninatypes │ ├── 1mh5_docked_1.gninatypes │ ├── 1mh5_docked_10.gninatypes │ ├── 1mh5_docked_11.gninatypes │ ├── 1mh5_docked_12.gninatypes │ ├── 1mh5_docked_13.gninatypes │ ├── 1mh5_docked_14.gninatypes │ ├── 1mh5_docked_15.gninatypes │ ├── 1mh5_docked_16.gninatypes │ ├── 1mh5_docked_17.gninatypes │ ├── 1mh5_docked_18.gninatypes │ ├── 1mh5_docked_19.gninatypes │ ├── 1mh5_docked_2.gninatypes │ ├── 1mh5_docked_3.gninatypes │ ├── 1mh5_docked_4.gninatypes │ ├── 1mh5_docked_5.gninatypes │ ├── 1mh5_docked_6.gninatypes │ ├── 1mh5_docked_7.gninatypes │ ├── 1mh5_docked_8.gninatypes │ ├── 1mh5_docked_9.gninatypes │ ├── 1mh5_min_0.gninatypes │ └── 1mh5_rec_0.gninatypes │ ├── 1v11 │ ├── 1v11_docked_0.gninatypes │ ├── 1v11_docked_1.gninatypes │ ├── 1v11_docked_10.gninatypes │ ├── 1v11_docked_11.gninatypes │ ├── 1v11_docked_12.gninatypes │ ├── 1v11_docked_13.gninatypes │ ├── 1v11_docked_14.gninatypes │ ├── 1v11_docked_2.gninatypes │ ├── 1v11_docked_3.gninatypes │ ├── 1v11_docked_4.gninatypes │ ├── 1v11_docked_5.gninatypes │ ├── 1v11_docked_6.gninatypes │ ├── 1v11_docked_7.gninatypes │ ├── 1v11_docked_8.gninatypes │ ├── 1v11_docked_9.gninatypes │ ├── 1v11_min_0.gninatypes │ └── 1v11_rec_0.gninatypes │ ├── 1v16 │ ├── 1v16_docked_0.gninatypes │ ├── 1v16_docked_1.gninatypes │ ├── 1v16_docked_2.gninatypes │ ├── 1v16_docked_3.gninatypes │ ├── 1v16_docked_4.gninatypes │ ├── 1v16_docked_5.gninatypes │ ├── 1v16_docked_6.gninatypes │ ├── 1v16_docked_7.gninatypes │ ├── 1v16_docked_8.gninatypes │ ├── 1v16_docked_9.gninatypes │ ├── 1v16_min_0.gninatypes │ └── 1v16_rec_0.gninatypes │ ├── 1v1j │ ├── 1v1j_docked_0.gninatypes │ ├── 1v1j_docked_1.gninatypes │ ├── 1v1j_docked_2.gninatypes │ ├── 1v1j_docked_3.gninatypes │ ├── 1v1j_docked_4.gninatypes │ ├── 1v1j_docked_5.gninatypes │ ├── 1v1j_docked_6.gninatypes │ ├── 1v1j_docked_7.gninatypes │ ├── 1v1j_min_0.gninatypes │ └── 1v1j_rec_0.gninatypes │ ├── 1v1m │ ├── 1v1m_docked_0.gninatypes │ ├── 1v1m_docked_1.gninatypes │ ├── 1v1m_docked_10.gninatypes │ ├── 1v1m_docked_11.gninatypes │ ├── 1v1m_docked_12.gninatypes │ ├── 1v1m_docked_2.gninatypes │ ├── 1v1m_docked_3.gninatypes │ ├── 1v1m_docked_4.gninatypes │ ├── 1v1m_docked_5.gninatypes │ ├── 1v1m_docked_6.gninatypes │ ├── 1v1m_docked_7.gninatypes │ ├── 1v1m_docked_8.gninatypes │ ├── 1v1m_docked_9.gninatypes │ ├── 1v1m_min_0.gninatypes │ └── 1v1m_rec_0.gninatypes │ ├── 1y6q │ ├── 1y6q_docked_0.gninatypes │ ├── 1y6q_min_0.gninatypes │ └── 1y6q_rec_0.gninatypes │ ├── 1yqj │ ├── 1yqj_docked_0.gninatypes │ ├── 1yqj_docked_1.gninatypes │ ├── 1yqj_docked_2.gninatypes │ ├── 1yqj_docked_3.gninatypes │ ├── 1yqj_docked_4.gninatypes │ ├── 1yqj_docked_5.gninatypes │ ├── 1yqj_docked_6.gninatypes │ ├── 1yqj_docked_7.gninatypes │ ├── 1yqj_min_0.gninatypes │ └── 1yqj_rec_0.gninatypes │ ├── 2ate │ ├── 2ate_docked_0.gninatypes │ ├── 2ate_docked_1.gninatypes │ ├── 2ate_docked_2.gninatypes │ ├── 2ate_docked_3.gninatypes │ ├── 2ate_docked_4.gninatypes │ ├── 2ate_docked_5.gninatypes │ ├── 2ate_docked_6.gninatypes │ ├── 2ate_docked_7.gninatypes │ ├── 2ate_docked_8.gninatypes │ ├── 2ate_min_0.gninatypes │ └── 2ate_rec_0.gninatypes │ ├── 2b1i │ ├── 2b1i_docked_0.gninatypes │ ├── 2b1i_min_0.gninatypes │ └── 2b1i_rec_0.gninatypes │ ├── 2hhn │ ├── 2hhn_docked_0.gninatypes │ ├── 2hhn_docked_1.gninatypes │ ├── 2hhn_docked_10.gninatypes │ ├── 2hhn_docked_11.gninatypes │ ├── 2hhn_docked_12.gninatypes │ ├── 2hhn_docked_13.gninatypes │ ├── 2hhn_docked_14.gninatypes │ ├── 2hhn_docked_15.gninatypes │ ├── 2hhn_docked_16.gninatypes │ ├── 2hhn_docked_17.gninatypes │ ├── 2hhn_docked_18.gninatypes │ ├── 2hhn_docked_19.gninatypes │ ├── 2hhn_docked_2.gninatypes │ ├── 2hhn_docked_3.gninatypes │ ├── 2hhn_docked_4.gninatypes │ ├── 2hhn_docked_5.gninatypes │ ├── 2hhn_docked_6.gninatypes │ ├── 2hhn_docked_7.gninatypes │ ├── 2hhn_docked_8.gninatypes │ ├── 2hhn_docked_9.gninatypes │ ├── 2hhn_min_0.gninatypes │ └── 2hhn_rec_0.gninatypes │ ├── 2p7g │ ├── 2p7g_docked_0.gninatypes │ ├── 2p7g_docked_1.gninatypes │ ├── 2p7g_docked_2.gninatypes │ ├── 2p7g_docked_3.gninatypes │ ├── 2p7g_docked_4.gninatypes │ ├── 2p7g_docked_5.gninatypes │ ├── 2p7g_min_0.gninatypes │ └── 2p7g_rec_0.gninatypes │ ├── 2psv │ ├── 2psv_docked_0.gninatypes │ ├── 2psv_docked_1.gninatypes │ ├── 2psv_docked_10.gninatypes │ ├── 2psv_docked_11.gninatypes │ ├── 2psv_docked_12.gninatypes │ ├── 2psv_docked_13.gninatypes │ ├── 2psv_docked_14.gninatypes │ ├── 2psv_docked_15.gninatypes │ ├── 2psv_docked_16.gninatypes │ ├── 2psv_docked_17.gninatypes │ ├── 2psv_docked_18.gninatypes │ ├── 2psv_docked_19.gninatypes │ ├── 2psv_docked_2.gninatypes │ ├── 2psv_docked_3.gninatypes │ ├── 2psv_docked_4.gninatypes │ ├── 2psv_docked_5.gninatypes │ ├── 2psv_docked_6.gninatypes │ ├── 2psv_docked_7.gninatypes │ ├── 2psv_docked_8.gninatypes │ ├── 2psv_docked_9.gninatypes │ ├── 2psv_min_0.gninatypes │ └── 2psv_rec_0.gninatypes │ ├── 2qw1 │ ├── 2qw1_docked_0.gninatypes │ ├── 2qw1_docked_1.gninatypes │ ├── 2qw1_docked_10.gninatypes │ ├── 2qw1_docked_11.gninatypes │ ├── 2qw1_docked_12.gninatypes │ ├── 2qw1_docked_13.gninatypes │ ├── 2qw1_docked_14.gninatypes │ ├── 2qw1_docked_15.gninatypes │ ├── 2qw1_docked_16.gninatypes │ ├── 2qw1_docked_17.gninatypes │ ├── 2qw1_docked_18.gninatypes │ ├── 2qw1_docked_19.gninatypes │ ├── 2qw1_docked_2.gninatypes │ ├── 2qw1_docked_3.gninatypes │ ├── 2qw1_docked_4.gninatypes │ ├── 2qw1_docked_5.gninatypes │ ├── 2qw1_docked_6.gninatypes │ ├── 2qw1_docked_7.gninatypes │ ├── 2qw1_docked_8.gninatypes │ ├── 2qw1_docked_9.gninatypes │ ├── 2qw1_min_0.gninatypes │ └── 2qw1_rec_0.gninatypes │ ├── 2qwb │ ├── 2qwb_docked_0.gninatypes │ ├── 2qwb_docked_1.gninatypes │ ├── 2qwb_docked_10.gninatypes │ ├── 2qwb_docked_11.gninatypes │ ├── 2qwb_docked_12.gninatypes │ ├── 2qwb_docked_13.gninatypes │ ├── 2qwb_docked_14.gninatypes │ ├── 2qwb_docked_15.gninatypes │ ├── 2qwb_docked_16.gninatypes │ ├── 2qwb_docked_17.gninatypes │ ├── 2qwb_docked_18.gninatypes │ ├── 2qwb_docked_19.gninatypes │ ├── 2qwb_docked_2.gninatypes │ ├── 2qwb_docked_3.gninatypes │ ├── 2qwb_docked_4.gninatypes │ ├── 2qwb_docked_5.gninatypes │ ├── 2qwb_docked_6.gninatypes │ ├── 2qwb_docked_7.gninatypes │ ├── 2qwb_docked_8.gninatypes │ ├── 2qwb_docked_9.gninatypes │ ├── 2qwb_min_0.gninatypes │ └── 2qwb_rec_0.gninatypes │ ├── 2qwc │ ├── 2qwc_docked_0.gninatypes │ ├── 2qwc_docked_1.gninatypes │ ├── 2qwc_docked_10.gninatypes │ ├── 2qwc_docked_11.gninatypes │ ├── 2qwc_docked_12.gninatypes │ ├── 2qwc_docked_13.gninatypes │ ├── 2qwc_docked_14.gninatypes │ ├── 2qwc_docked_15.gninatypes │ ├── 2qwc_docked_16.gninatypes │ ├── 2qwc_docked_17.gninatypes │ ├── 2qwc_docked_18.gninatypes │ ├── 2qwc_docked_19.gninatypes │ ├── 2qwc_docked_2.gninatypes │ ├── 2qwc_docked_3.gninatypes │ ├── 2qwc_docked_4.gninatypes │ ├── 2qwc_docked_5.gninatypes │ ├── 2qwc_docked_6.gninatypes │ ├── 2qwc_docked_7.gninatypes │ ├── 2qwc_docked_8.gninatypes │ ├── 2qwc_docked_9.gninatypes │ ├── 2qwc_min_0.gninatypes │ └── 2qwc_rec_0.gninatypes │ ├── 2qwd │ ├── 2qwd_docked_0.gninatypes │ ├── 2qwd_docked_1.gninatypes │ ├── 2qwd_docked_10.gninatypes │ ├── 2qwd_docked_11.gninatypes │ ├── 2qwd_docked_12.gninatypes │ ├── 2qwd_docked_13.gninatypes │ ├── 2qwd_docked_14.gninatypes │ ├── 2qwd_docked_15.gninatypes │ ├── 2qwd_docked_16.gninatypes │ ├── 2qwd_docked_17.gninatypes │ ├── 2qwd_docked_18.gninatypes │ ├── 2qwd_docked_19.gninatypes │ ├── 2qwd_docked_2.gninatypes │ ├── 2qwd_docked_3.gninatypes │ ├── 2qwd_docked_4.gninatypes │ ├── 2qwd_docked_5.gninatypes │ ├── 2qwd_docked_6.gninatypes │ ├── 2qwd_docked_7.gninatypes │ ├── 2qwd_docked_8.gninatypes │ ├── 2qwd_docked_9.gninatypes │ ├── 2qwd_min_0.gninatypes │ └── 2qwd_rec_0.gninatypes │ ├── 2qwe │ ├── 2qwe_docked_0.gninatypes │ ├── 2qwe_docked_1.gninatypes │ ├── 2qwe_docked_10.gninatypes │ ├── 2qwe_docked_11.gninatypes │ ├── 2qwe_docked_12.gninatypes │ ├── 2qwe_docked_13.gninatypes │ ├── 2qwe_docked_14.gninatypes │ ├── 2qwe_docked_15.gninatypes │ ├── 2qwe_docked_16.gninatypes │ ├── 2qwe_docked_17.gninatypes │ ├── 2qwe_docked_18.gninatypes │ ├── 2qwe_docked_19.gninatypes │ ├── 2qwe_docked_2.gninatypes │ ├── 2qwe_docked_3.gninatypes │ ├── 2qwe_docked_4.gninatypes │ ├── 2qwe_docked_5.gninatypes │ ├── 2qwe_docked_6.gninatypes │ ├── 2qwe_docked_7.gninatypes │ ├── 2qwe_docked_8.gninatypes │ ├── 2qwe_docked_9.gninatypes │ ├── 2qwe_min_0.gninatypes │ └── 2qwe_rec_0.gninatypes │ ├── 2qwf │ ├── 2qwf_docked_0.gninatypes │ ├── 2qwf_docked_1.gninatypes │ ├── 2qwf_docked_10.gninatypes │ ├── 2qwf_docked_11.gninatypes │ ├── 2qwf_docked_12.gninatypes │ ├── 2qwf_docked_13.gninatypes │ ├── 2qwf_docked_14.gninatypes │ ├── 2qwf_docked_15.gninatypes │ ├── 2qwf_docked_16.gninatypes │ ├── 2qwf_docked_17.gninatypes │ ├── 2qwf_docked_18.gninatypes │ ├── 2qwf_docked_19.gninatypes │ ├── 2qwf_docked_2.gninatypes │ ├── 2qwf_docked_3.gninatypes │ ├── 2qwf_docked_4.gninatypes │ ├── 2qwf_docked_5.gninatypes │ ├── 2qwf_docked_6.gninatypes │ ├── 2qwf_docked_7.gninatypes │ ├── 2qwf_docked_8.gninatypes │ ├── 2qwf_docked_9.gninatypes │ ├── 2qwf_min_0.gninatypes │ └── 2qwf_rec_0.gninatypes │ ├── 2r58 │ ├── 2r58_docked_0.gninatypes │ ├── 2r58_docked_1.gninatypes │ ├── 2r58_docked_10.gninatypes │ ├── 2r58_docked_11.gninatypes │ ├── 2r58_docked_12.gninatypes │ ├── 2r58_docked_13.gninatypes │ ├── 2r58_docked_14.gninatypes │ ├── 2r58_docked_15.gninatypes │ ├── 2r58_docked_16.gninatypes │ ├── 2r58_docked_17.gninatypes │ ├── 2r58_docked_18.gninatypes │ ├── 2r58_docked_19.gninatypes │ ├── 2r58_docked_2.gninatypes │ ├── 2r58_docked_3.gninatypes │ ├── 2r58_docked_4.gninatypes │ ├── 2r58_docked_5.gninatypes │ ├── 2r58_docked_6.gninatypes │ ├── 2r58_docked_7.gninatypes │ ├── 2r58_docked_8.gninatypes │ ├── 2r58_docked_9.gninatypes │ ├── 2r58_min_0.gninatypes │ └── 2r58_rec_0.gninatypes │ ├── 2r5a │ ├── 2r5a_docked_0.gninatypes │ ├── 2r5a_docked_1.gninatypes │ ├── 2r5a_docked_10.gninatypes │ ├── 2r5a_docked_11.gninatypes │ ├── 2r5a_docked_12.gninatypes │ ├── 2r5a_docked_13.gninatypes │ ├── 2r5a_docked_14.gninatypes │ ├── 2r5a_docked_15.gninatypes │ ├── 2r5a_docked_16.gninatypes │ ├── 2r5a_docked_17.gninatypes │ ├── 2r5a_docked_18.gninatypes │ ├── 2r5a_docked_19.gninatypes │ ├── 2r5a_docked_2.gninatypes │ ├── 2r5a_docked_3.gninatypes │ ├── 2r5a_docked_4.gninatypes │ ├── 2r5a_docked_5.gninatypes │ ├── 2r5a_docked_6.gninatypes │ ├── 2r5a_docked_7.gninatypes │ ├── 2r5a_docked_8.gninatypes │ ├── 2r5a_docked_9.gninatypes │ ├── 2r5a_min_0.gninatypes │ └── 2r5a_rec_0.gninatypes │ ├── 2rd6 │ ├── 2rd6_docked_0.gninatypes │ ├── 2rd6_docked_1.gninatypes │ ├── 2rd6_docked_10.gninatypes │ ├── 2rd6_docked_11.gninatypes │ ├── 2rd6_docked_12.gninatypes │ ├── 2rd6_docked_13.gninatypes │ ├── 2rd6_docked_14.gninatypes │ ├── 2rd6_docked_15.gninatypes │ ├── 2rd6_docked_16.gninatypes │ ├── 2rd6_docked_17.gninatypes │ ├── 2rd6_docked_18.gninatypes │ ├── 2rd6_docked_19.gninatypes │ ├── 2rd6_docked_2.gninatypes │ ├── 2rd6_docked_3.gninatypes │ ├── 2rd6_docked_4.gninatypes │ ├── 2rd6_docked_5.gninatypes │ ├── 2rd6_docked_6.gninatypes │ ├── 2rd6_docked_7.gninatypes │ ├── 2rd6_docked_8.gninatypes │ ├── 2rd6_docked_9.gninatypes │ ├── 2rd6_min_0.gninatypes │ └── 2rd6_rec_0.gninatypes │ ├── 2vj8 │ ├── 2vj8_docked_0.gninatypes │ ├── 2vj8_docked_1.gninatypes │ ├── 2vj8_docked_10.gninatypes │ ├── 2vj8_docked_11.gninatypes │ ├── 2vj8_docked_12.gninatypes │ ├── 2vj8_docked_13.gninatypes │ ├── 2vj8_docked_14.gninatypes │ ├── 2vj8_docked_15.gninatypes │ ├── 2vj8_docked_16.gninatypes │ ├── 2vj8_docked_17.gninatypes │ ├── 2vj8_docked_18.gninatypes │ ├── 2vj8_docked_19.gninatypes │ ├── 2vj8_docked_2.gninatypes │ ├── 2vj8_docked_3.gninatypes │ ├── 2vj8_docked_4.gninatypes │ ├── 2vj8_docked_5.gninatypes │ ├── 2vj8_docked_6.gninatypes │ ├── 2vj8_docked_7.gninatypes │ ├── 2vj8_docked_8.gninatypes │ ├── 2vj8_docked_9.gninatypes │ ├── 2vj8_min_0.gninatypes │ └── 2vj8_rec_0.gninatypes │ ├── 2w8j │ ├── 2w8j_docked_0.gninatypes │ ├── 2w8j_docked_1.gninatypes │ ├── 2w8j_docked_10.gninatypes │ ├── 2w8j_docked_11.gninatypes │ ├── 2w8j_docked_12.gninatypes │ ├── 2w8j_docked_13.gninatypes │ ├── 2w8j_docked_14.gninatypes │ ├── 2w8j_docked_15.gninatypes │ ├── 2w8j_docked_2.gninatypes │ ├── 2w8j_docked_3.gninatypes │ ├── 2w8j_docked_4.gninatypes │ ├── 2w8j_docked_5.gninatypes │ ├── 2w8j_docked_6.gninatypes │ ├── 2w8j_docked_7.gninatypes │ ├── 2w8j_docked_8.gninatypes │ ├── 2w8j_docked_9.gninatypes │ ├── 2w8j_min_0.gninatypes │ └── 2w8j_rec_0.gninatypes │ ├── 2w8w │ ├── 2w8w_docked_0.gninatypes │ ├── 2w8w_docked_1.gninatypes │ ├── 2w8w_docked_10.gninatypes │ ├── 2w8w_docked_11.gninatypes │ ├── 2w8w_docked_2.gninatypes │ ├── 2w8w_docked_3.gninatypes │ ├── 2w8w_docked_4.gninatypes │ ├── 2w8w_docked_5.gninatypes │ ├── 2w8w_docked_6.gninatypes │ ├── 2w8w_docked_7.gninatypes │ ├── 2w8w_docked_8.gninatypes │ ├── 2w8w_docked_9.gninatypes │ ├── 2w8w_min_0.gninatypes │ └── 2w8w_rec_0.gninatypes │ ├── 2we3 │ ├── 2we3_docked_0.gninatypes │ ├── 2we3_docked_1.gninatypes │ ├── 2we3_docked_10.gninatypes │ ├── 2we3_docked_11.gninatypes │ ├── 2we3_docked_12.gninatypes │ ├── 2we3_docked_13.gninatypes │ ├── 2we3_docked_14.gninatypes │ ├── 2we3_docked_15.gninatypes │ ├── 2we3_docked_16.gninatypes │ ├── 2we3_docked_17.gninatypes │ ├── 2we3_docked_18.gninatypes │ ├── 2we3_docked_19.gninatypes │ ├── 2we3_docked_2.gninatypes │ ├── 2we3_docked_3.gninatypes │ ├── 2we3_docked_4.gninatypes │ ├── 2we3_docked_5.gninatypes │ ├── 2we3_docked_6.gninatypes │ ├── 2we3_docked_7.gninatypes │ ├── 2we3_docked_8.gninatypes │ ├── 2we3_docked_9.gninatypes │ ├── 2we3_min_0.gninatypes │ └── 2we3_rec_0.gninatypes │ ├── 2web │ ├── 2web_docked_0.gninatypes │ ├── 2web_docked_1.gninatypes │ ├── 2web_docked_10.gninatypes │ ├── 2web_docked_11.gninatypes │ ├── 2web_docked_12.gninatypes │ ├── 2web_docked_13.gninatypes │ ├── 2web_docked_14.gninatypes │ ├── 2web_docked_15.gninatypes │ ├── 2web_docked_16.gninatypes │ ├── 2web_docked_17.gninatypes │ ├── 2web_docked_18.gninatypes │ ├── 2web_docked_19.gninatypes │ ├── 2web_docked_2.gninatypes │ ├── 2web_docked_3.gninatypes │ ├── 2web_docked_4.gninatypes │ ├── 2web_docked_5.gninatypes │ ├── 2web_docked_6.gninatypes │ ├── 2web_docked_7.gninatypes │ ├── 2web_docked_8.gninatypes │ ├── 2web_docked_9.gninatypes │ ├── 2web_min_0.gninatypes │ └── 2web_rec_0.gninatypes │ ├── 2wec │ ├── 2wec_docked_0.gninatypes │ ├── 2wec_docked_1.gninatypes │ ├── 2wec_docked_10.gninatypes │ ├── 2wec_docked_11.gninatypes │ ├── 2wec_docked_12.gninatypes │ ├── 2wec_docked_13.gninatypes │ ├── 2wec_docked_14.gninatypes │ ├── 2wec_docked_15.gninatypes │ ├── 2wec_docked_16.gninatypes │ ├── 2wec_docked_17.gninatypes │ ├── 2wec_docked_18.gninatypes │ ├── 2wec_docked_19.gninatypes │ ├── 2wec_docked_2.gninatypes │ ├── 2wec_docked_3.gninatypes │ ├── 2wec_docked_4.gninatypes │ ├── 2wec_docked_5.gninatypes │ ├── 2wec_docked_6.gninatypes │ ├── 2wec_docked_7.gninatypes │ ├── 2wec_docked_8.gninatypes │ ├── 2wec_docked_9.gninatypes │ ├── 2wec_min_0.gninatypes │ └── 2wec_rec_0.gninatypes │ ├── 2wed │ ├── 2wed_docked_0.gninatypes │ ├── 2wed_docked_1.gninatypes │ ├── 2wed_docked_10.gninatypes │ ├── 2wed_docked_11.gninatypes │ ├── 2wed_docked_12.gninatypes │ ├── 2wed_docked_13.gninatypes │ ├── 2wed_docked_14.gninatypes │ ├── 2wed_docked_15.gninatypes │ ├── 2wed_docked_16.gninatypes │ ├── 2wed_docked_17.gninatypes │ ├── 2wed_docked_2.gninatypes │ ├── 2wed_docked_3.gninatypes │ ├── 2wed_docked_4.gninatypes │ ├── 2wed_docked_5.gninatypes │ ├── 2wed_docked_6.gninatypes │ ├── 2wed_docked_7.gninatypes │ ├── 2wed_docked_8.gninatypes │ ├── 2wed_docked_9.gninatypes │ ├── 2wed_min_0.gninatypes │ └── 2wed_rec_0.gninatypes │ ├── 2weh │ ├── 2weh_docked_0.gninatypes │ ├── 2weh_docked_1.gninatypes │ ├── 2weh_docked_10.gninatypes │ ├── 2weh_docked_11.gninatypes │ ├── 2weh_docked_12.gninatypes │ ├── 2weh_docked_13.gninatypes │ ├── 2weh_docked_14.gninatypes │ ├── 2weh_docked_15.gninatypes │ ├── 2weh_docked_16.gninatypes │ ├── 2weh_docked_17.gninatypes │ ├── 2weh_docked_18.gninatypes │ ├── 2weh_docked_2.gninatypes │ ├── 2weh_docked_3.gninatypes │ ├── 2weh_docked_4.gninatypes │ ├── 2weh_docked_5.gninatypes │ ├── 2weh_docked_6.gninatypes │ ├── 2weh_docked_7.gninatypes │ ├── 2weh_docked_8.gninatypes │ ├── 2weh_docked_9.gninatypes │ ├── 2weh_min_0.gninatypes │ └── 2weh_rec_0.gninatypes │ ├── 2wej │ ├── 2wej_docked_0.gninatypes │ ├── 2wej_docked_1.gninatypes │ ├── 2wej_docked_10.gninatypes │ ├── 2wej_docked_11.gninatypes │ ├── 2wej_docked_12.gninatypes │ ├── 2wej_docked_13.gninatypes │ ├── 2wej_docked_14.gninatypes │ ├── 2wej_docked_15.gninatypes │ ├── 2wej_docked_16.gninatypes │ ├── 2wej_docked_17.gninatypes │ ├── 2wej_docked_18.gninatypes │ ├── 2wej_docked_19.gninatypes │ ├── 2wej_docked_2.gninatypes │ ├── 2wej_docked_3.gninatypes │ ├── 2wej_docked_4.gninatypes │ ├── 2wej_docked_5.gninatypes │ ├── 2wej_docked_6.gninatypes │ ├── 2wej_docked_7.gninatypes │ ├── 2wej_docked_8.gninatypes │ ├── 2wej_docked_9.gninatypes │ ├── 2wej_min_0.gninatypes │ └── 2wej_rec_0.gninatypes │ ├── 2weo │ ├── 2weo_docked_0.gninatypes │ ├── 2weo_docked_1.gninatypes │ ├── 2weo_docked_10.gninatypes │ ├── 2weo_docked_11.gninatypes │ ├── 2weo_docked_12.gninatypes │ ├── 2weo_docked_13.gninatypes │ ├── 2weo_docked_14.gninatypes │ ├── 2weo_docked_15.gninatypes │ ├── 2weo_docked_16.gninatypes │ ├── 2weo_docked_17.gninatypes │ ├── 2weo_docked_18.gninatypes │ ├── 2weo_docked_19.gninatypes │ ├── 2weo_docked_2.gninatypes │ ├── 2weo_docked_3.gninatypes │ ├── 2weo_docked_4.gninatypes │ ├── 2weo_docked_5.gninatypes │ ├── 2weo_docked_6.gninatypes │ ├── 2weo_docked_7.gninatypes │ ├── 2weo_docked_8.gninatypes │ ├── 2weo_docked_9.gninatypes │ ├── 2weo_min_0.gninatypes │ └── 2weo_rec_0.gninatypes │ ├── 2weq │ ├── 2weq_docked_0.gninatypes │ ├── 2weq_min_0.gninatypes │ └── 2weq_rec_0.gninatypes │ ├── 2ydt │ ├── 2ydt_docked_0.gninatypes │ ├── 2ydt_docked_1.gninatypes │ ├── 2ydt_docked_10.gninatypes │ ├── 2ydt_docked_11.gninatypes │ ├── 2ydt_docked_12.gninatypes │ ├── 2ydt_docked_13.gninatypes │ ├── 2ydt_docked_14.gninatypes │ ├── 2ydt_docked_15.gninatypes │ ├── 2ydt_docked_16.gninatypes │ ├── 2ydt_docked_17.gninatypes │ ├── 2ydt_docked_18.gninatypes │ ├── 2ydt_docked_19.gninatypes │ ├── 2ydt_docked_2.gninatypes │ ├── 2ydt_docked_3.gninatypes │ ├── 2ydt_docked_4.gninatypes │ ├── 2ydt_docked_5.gninatypes │ ├── 2ydt_docked_6.gninatypes │ ├── 2ydt_docked_7.gninatypes │ ├── 2ydt_docked_8.gninatypes │ ├── 2ydt_docked_9.gninatypes │ ├── 2ydt_min_0.gninatypes │ └── 2ydt_rec_0.gninatypes │ ├── 3aqt │ ├── 3aqt_docked_0.gninatypes │ ├── 3aqt_docked_1.gninatypes │ ├── 3aqt_docked_10.gninatypes │ ├── 3aqt_docked_11.gninatypes │ ├── 3aqt_docked_12.gninatypes │ ├── 3aqt_docked_2.gninatypes │ ├── 3aqt_docked_3.gninatypes │ ├── 3aqt_docked_4.gninatypes │ ├── 3aqt_docked_5.gninatypes │ ├── 3aqt_docked_6.gninatypes │ ├── 3aqt_docked_7.gninatypes │ ├── 3aqt_docked_8.gninatypes │ ├── 3aqt_docked_9.gninatypes │ ├── 3aqt_min_0.gninatypes │ └── 3aqt_rec_0.gninatypes │ ├── 3b3c │ ├── 3b3c_docked_0.gninatypes │ ├── 3b3c_docked_1.gninatypes │ ├── 3b3c_docked_10.gninatypes │ ├── 3b3c_docked_11.gninatypes │ ├── 3b3c_docked_12.gninatypes │ ├── 3b3c_docked_13.gninatypes │ ├── 3b3c_docked_14.gninatypes │ ├── 3b3c_docked_15.gninatypes │ ├── 3b3c_docked_16.gninatypes │ ├── 3b3c_docked_17.gninatypes │ ├── 3b3c_docked_18.gninatypes │ ├── 3b3c_docked_19.gninatypes │ ├── 3b3c_docked_2.gninatypes │ ├── 3b3c_docked_3.gninatypes │ ├── 3b3c_docked_4.gninatypes │ ├── 3b3c_docked_5.gninatypes │ ├── 3b3c_docked_6.gninatypes │ ├── 3b3c_docked_7.gninatypes │ ├── 3b3c_docked_8.gninatypes │ ├── 3b3c_docked_9.gninatypes │ ├── 3b3c_min_0.gninatypes │ └── 3b3c_rec_0.gninatypes │ ├── 3b3s │ ├── 3b3s_docked_0.gninatypes │ ├── 3b3s_docked_1.gninatypes │ ├── 3b3s_docked_10.gninatypes │ ├── 3b3s_docked_11.gninatypes │ ├── 3b3s_docked_12.gninatypes │ ├── 3b3s_docked_13.gninatypes │ ├── 3b3s_docked_14.gninatypes │ ├── 3b3s_docked_2.gninatypes │ ├── 3b3s_docked_3.gninatypes │ ├── 3b3s_docked_4.gninatypes │ ├── 3b3s_docked_5.gninatypes │ ├── 3b3s_docked_6.gninatypes │ ├── 3b3s_docked_7.gninatypes │ ├── 3b3s_docked_8.gninatypes │ ├── 3b3s_docked_9.gninatypes │ ├── 3b3s_min_0.gninatypes │ └── 3b3s_rec_0.gninatypes │ ├── 3b3w │ ├── 3b3w_docked_0.gninatypes │ ├── 3b3w_docked_1.gninatypes │ ├── 3b3w_docked_10.gninatypes │ ├── 3b3w_docked_11.gninatypes │ ├── 3b3w_docked_12.gninatypes │ ├── 3b3w_docked_13.gninatypes │ ├── 3b3w_docked_14.gninatypes │ ├── 3b3w_docked_15.gninatypes │ ├── 3b3w_docked_16.gninatypes │ ├── 3b3w_docked_17.gninatypes │ ├── 3b3w_docked_18.gninatypes │ ├── 3b3w_docked_19.gninatypes │ ├── 3b3w_docked_2.gninatypes │ ├── 3b3w_docked_3.gninatypes │ ├── 3b3w_docked_4.gninatypes │ ├── 3b3w_docked_5.gninatypes │ ├── 3b3w_docked_6.gninatypes │ ├── 3b3w_docked_7.gninatypes │ ├── 3b3w_docked_8.gninatypes │ ├── 3b3w_docked_9.gninatypes │ ├── 3b3w_min_0.gninatypes │ └── 3b3w_rec_0.gninatypes │ ├── 3b3x │ ├── 3b3x_docked_0.gninatypes │ ├── 3b3x_docked_1.gninatypes │ ├── 3b3x_docked_10.gninatypes │ ├── 3b3x_docked_11.gninatypes │ ├── 3b3x_docked_12.gninatypes │ ├── 3b3x_docked_13.gninatypes │ ├── 3b3x_docked_14.gninatypes │ ├── 3b3x_docked_15.gninatypes │ ├── 3b3x_docked_16.gninatypes │ ├── 3b3x_docked_17.gninatypes │ ├── 3b3x_docked_18.gninatypes │ ├── 3b3x_docked_19.gninatypes │ ├── 3b3x_docked_2.gninatypes │ ├── 3b3x_docked_3.gninatypes │ ├── 3b3x_docked_4.gninatypes │ ├── 3b3x_docked_5.gninatypes │ ├── 3b3x_docked_6.gninatypes │ ├── 3b3x_docked_7.gninatypes │ ├── 3b3x_docked_8.gninatypes │ ├── 3b3x_docked_9.gninatypes │ ├── 3b3x_min_0.gninatypes │ └── 3b3x_rec_0.gninatypes │ ├── 3ewc │ ├── 3ewc_docked_0.gninatypes │ ├── 3ewc_docked_1.gninatypes │ ├── 3ewc_docked_2.gninatypes │ ├── 3ewc_docked_3.gninatypes │ ├── 3ewc_docked_4.gninatypes │ ├── 3ewc_min_0.gninatypes │ └── 3ewc_rec_0.gninatypes │ ├── 3iw6 │ ├── 3iw6_docked_0.gninatypes │ ├── 3iw6_docked_1.gninatypes │ ├── 3iw6_docked_2.gninatypes │ ├── 3iw6_docked_3.gninatypes │ ├── 3iw6_docked_4.gninatypes │ ├── 3iw6_min_0.gninatypes │ └── 3iw6_rec_0.gninatypes │ ├── 3l4w │ ├── 3l4w_docked_0.gninatypes │ ├── 3l4w_docked_1.gninatypes │ ├── 3l4w_docked_10.gninatypes │ ├── 3l4w_docked_11.gninatypes │ ├── 3l4w_docked_12.gninatypes │ ├── 3l4w_docked_13.gninatypes │ ├── 3l4w_docked_14.gninatypes │ ├── 3l4w_docked_15.gninatypes │ ├── 3l4w_docked_16.gninatypes │ ├── 3l4w_docked_17.gninatypes │ ├── 3l4w_docked_18.gninatypes │ ├── 3l4w_docked_19.gninatypes │ ├── 3l4w_docked_2.gninatypes │ ├── 3l4w_docked_3.gninatypes │ ├── 3l4w_docked_4.gninatypes │ ├── 3l4w_docked_5.gninatypes │ ├── 3l4w_docked_6.gninatypes │ ├── 3l4w_docked_7.gninatypes │ ├── 3l4w_docked_8.gninatypes │ ├── 3l4w_docked_9.gninatypes │ ├── 3l4w_min_0.gninatypes │ └── 3l4w_rec_0.gninatypes │ ├── 3l4x │ ├── 3l4x_docked_0.gninatypes │ ├── 3l4x_docked_1.gninatypes │ ├── 3l4x_docked_10.gninatypes │ ├── 3l4x_docked_11.gninatypes │ ├── 3l4x_docked_12.gninatypes │ ├── 3l4x_docked_13.gninatypes │ ├── 3l4x_docked_14.gninatypes │ ├── 3l4x_docked_15.gninatypes │ ├── 3l4x_docked_16.gninatypes │ ├── 3l4x_docked_17.gninatypes │ ├── 3l4x_docked_18.gninatypes │ ├── 3l4x_docked_19.gninatypes │ ├── 3l4x_docked_2.gninatypes │ ├── 3l4x_docked_3.gninatypes │ ├── 3l4x_docked_4.gninatypes │ ├── 3l4x_docked_5.gninatypes │ ├── 3l4x_docked_6.gninatypes │ ├── 3l4x_docked_7.gninatypes │ ├── 3l4x_docked_8.gninatypes │ ├── 3l4x_docked_9.gninatypes │ ├── 3l4x_min_0.gninatypes │ └── 3l4x_rec_0.gninatypes │ ├── 3lcu │ ├── 3lcu_docked_0.gninatypes │ ├── 3lcu_docked_1.gninatypes │ ├── 3lcu_docked_2.gninatypes │ ├── 3lcu_docked_3.gninatypes │ ├── 3lcu_min_0.gninatypes │ └── 3lcu_rec_0.gninatypes │ ├── 3s54 │ ├── 3s54_docked_0.gninatypes │ ├── 3s54_docked_1.gninatypes │ ├── 3s54_docked_10.gninatypes │ ├── 3s54_docked_11.gninatypes │ ├── 3s54_docked_12.gninatypes │ ├── 3s54_docked_13.gninatypes │ ├── 3s54_docked_14.gninatypes │ ├── 3s54_docked_15.gninatypes │ ├── 3s54_docked_16.gninatypes │ ├── 3s54_docked_17.gninatypes │ ├── 3s54_docked_18.gninatypes │ ├── 3s54_docked_19.gninatypes │ ├── 3s54_docked_2.gninatypes │ ├── 3s54_docked_3.gninatypes │ ├── 3s54_docked_4.gninatypes │ ├── 3s54_docked_5.gninatypes │ ├── 3s54_docked_6.gninatypes │ ├── 3s54_docked_7.gninatypes │ ├── 3s54_docked_8.gninatypes │ ├── 3s54_docked_9.gninatypes │ ├── 3s54_min_0.gninatypes │ └── 3s54_rec_0.gninatypes │ ├── 3s56 │ ├── 3s56_docked_0.gninatypes │ ├── 3s56_docked_1.gninatypes │ ├── 3s56_docked_10.gninatypes │ ├── 3s56_docked_11.gninatypes │ ├── 3s56_docked_12.gninatypes │ ├── 3s56_docked_13.gninatypes │ ├── 3s56_docked_14.gninatypes │ ├── 3s56_docked_2.gninatypes │ ├── 3s56_docked_3.gninatypes │ ├── 3s56_docked_4.gninatypes │ ├── 3s56_docked_5.gninatypes │ ├── 3s56_docked_6.gninatypes │ ├── 3s56_docked_7.gninatypes │ ├── 3s56_docked_8.gninatypes │ ├── 3s56_docked_9.gninatypes │ ├── 3s56_min_0.gninatypes │ └── 3s56_rec_0.gninatypes │ ├── 3w37 │ ├── 3w37_docked_0.gninatypes │ ├── 3w37_docked_1.gninatypes │ ├── 3w37_docked_10.gninatypes │ ├── 3w37_docked_11.gninatypes │ ├── 3w37_docked_12.gninatypes │ ├── 3w37_docked_13.gninatypes │ ├── 3w37_docked_14.gninatypes │ ├── 3w37_docked_15.gninatypes │ ├── 3w37_docked_16.gninatypes │ ├── 3w37_docked_17.gninatypes │ ├── 3w37_docked_18.gninatypes │ ├── 3w37_docked_19.gninatypes │ ├── 3w37_docked_2.gninatypes │ ├── 3w37_docked_3.gninatypes │ ├── 3w37_docked_4.gninatypes │ ├── 3w37_docked_5.gninatypes │ ├── 3w37_docked_6.gninatypes │ ├── 3w37_docked_7.gninatypes │ ├── 3w37_docked_8.gninatypes │ ├── 3w37_docked_9.gninatypes │ ├── 3w37_min_0.gninatypes │ └── 3w37_rec_0.gninatypes │ ├── 4dq2 │ ├── 4dq2_docked_0.gninatypes │ ├── 4dq2_docked_1.gninatypes │ ├── 4dq2_docked_2.gninatypes │ ├── 4dq2_docked_3.gninatypes │ ├── 4dq2_docked_4.gninatypes │ ├── 4dq2_docked_5.gninatypes │ ├── 4dq2_docked_6.gninatypes │ ├── 4dq2_min_0.gninatypes │ └── 4dq2_rec_0.gninatypes │ ├── 4ek9 │ ├── 4ek9_docked_0.gninatypes │ ├── 4ek9_docked_1.gninatypes │ ├── 4ek9_docked_10.gninatypes │ ├── 4ek9_docked_11.gninatypes │ ├── 4ek9_docked_12.gninatypes │ ├── 4ek9_docked_13.gninatypes │ ├── 4ek9_docked_14.gninatypes │ ├── 4ek9_docked_15.gninatypes │ ├── 4ek9_docked_16.gninatypes │ ├── 4ek9_docked_17.gninatypes │ ├── 4ek9_docked_2.gninatypes │ ├── 4ek9_docked_3.gninatypes │ ├── 4ek9_docked_4.gninatypes │ ├── 4ek9_docked_5.gninatypes │ ├── 4ek9_docked_6.gninatypes │ ├── 4ek9_docked_7.gninatypes │ ├── 4ek9_docked_8.gninatypes │ ├── 4ek9_docked_9.gninatypes │ ├── 4ek9_min_0.gninatypes │ └── 4ek9_rec_0.gninatypes │ ├── 4iwz │ ├── 4iwz_docked_0.gninatypes │ ├── 4iwz_docked_1.gninatypes │ ├── 4iwz_docked_10.gninatypes │ ├── 4iwz_docked_11.gninatypes │ ├── 4iwz_docked_12.gninatypes │ ├── 4iwz_docked_13.gninatypes │ ├── 4iwz_docked_14.gninatypes │ ├── 4iwz_docked_15.gninatypes │ ├── 4iwz_docked_16.gninatypes │ ├── 4iwz_docked_17.gninatypes │ ├── 4iwz_docked_18.gninatypes │ ├── 4iwz_docked_19.gninatypes │ ├── 4iwz_docked_2.gninatypes │ ├── 4iwz_docked_3.gninatypes │ ├── 4iwz_docked_4.gninatypes │ ├── 4iwz_docked_5.gninatypes │ ├── 4iwz_docked_6.gninatypes │ ├── 4iwz_docked_7.gninatypes │ ├── 4iwz_docked_8.gninatypes │ ├── 4iwz_docked_9.gninatypes │ ├── 4iwz_min_0.gninatypes │ └── 4iwz_rec_0.gninatypes │ ├── 4je7 │ ├── 4je7_docked_0.gninatypes │ ├── 4je7_docked_1.gninatypes │ ├── 4je7_docked_10.gninatypes │ ├── 4je7_docked_11.gninatypes │ ├── 4je7_docked_12.gninatypes │ ├── 4je7_docked_13.gninatypes │ ├── 4je7_docked_14.gninatypes │ ├── 4je7_docked_15.gninatypes │ ├── 4je7_docked_16.gninatypes │ ├── 4je7_docked_17.gninatypes │ ├── 4je7_docked_18.gninatypes │ ├── 4je7_docked_19.gninatypes │ ├── 4je7_docked_2.gninatypes │ ├── 4je7_docked_3.gninatypes │ ├── 4je7_docked_4.gninatypes │ ├── 4je7_docked_5.gninatypes │ ├── 4je7_docked_6.gninatypes │ ├── 4je7_docked_7.gninatypes │ ├── 4je7_docked_8.gninatypes │ ├── 4je7_docked_9.gninatypes │ ├── 4je7_min_0.gninatypes │ └── 4je7_rec_0.gninatypes │ ├── 4kqp │ ├── 4kqp_docked_0.gninatypes │ ├── 4kqp_docked_1.gninatypes │ ├── 4kqp_docked_2.gninatypes │ ├── 4kqp_docked_3.gninatypes │ ├── 4kqp_docked_4.gninatypes │ ├── 4kqp_docked_5.gninatypes │ ├── 4kqp_docked_6.gninatypes │ ├── 4kqp_docked_7.gninatypes │ ├── 4kqp_docked_8.gninatypes │ ├── 4kqp_docked_9.gninatypes │ ├── 4kqp_min_0.gninatypes │ └── 4kqp_rec_0.gninatypes │ ├── 4lar │ ├── 4lar_docked_0.gninatypes │ ├── 4lar_docked_1.gninatypes │ ├── 4lar_docked_10.gninatypes │ ├── 4lar_docked_11.gninatypes │ ├── 4lar_docked_12.gninatypes │ ├── 4lar_docked_13.gninatypes │ ├── 4lar_docked_14.gninatypes │ ├── 4lar_docked_15.gninatypes │ ├── 4lar_docked_16.gninatypes │ ├── 4lar_docked_2.gninatypes │ ├── 4lar_docked_3.gninatypes │ ├── 4lar_docked_4.gninatypes │ ├── 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4zo5_docked_10.gninatypes │ ├── 4zo5_docked_11.gninatypes │ ├── 4zo5_docked_12.gninatypes │ ├── 4zo5_docked_13.gninatypes │ ├── 4zo5_docked_2.gninatypes │ ├── 4zo5_docked_3.gninatypes │ ├── 4zo5_docked_4.gninatypes │ ├── 4zo5_docked_5.gninatypes │ ├── 4zo5_docked_6.gninatypes │ ├── 4zo5_docked_7.gninatypes │ ├── 4zo5_docked_8.gninatypes │ ├── 4zo5_docked_9.gninatypes │ ├── 4zo5_min_0.gninatypes │ └── 4zo5_rec_0.gninatypes │ ├── 4zow │ ├── 4zow_docked_0.gninatypes │ ├── 4zow_docked_1.gninatypes │ ├── 4zow_docked_10.gninatypes │ ├── 4zow_docked_11.gninatypes │ ├── 4zow_docked_12.gninatypes │ ├── 4zow_docked_13.gninatypes │ ├── 4zow_docked_14.gninatypes │ ├── 4zow_docked_15.gninatypes │ ├── 4zow_docked_16.gninatypes │ ├── 4zow_docked_17.gninatypes │ ├── 4zow_docked_18.gninatypes │ ├── 4zow_docked_19.gninatypes │ ├── 4zow_docked_2.gninatypes │ ├── 4zow_docked_3.gninatypes │ ├── 4zow_docked_4.gninatypes │ ├── 4zow_docked_5.gninatypes │ ├── 4zow_docked_6.gninatypes │ ├── 4zow_docked_7.gninatypes │ ├── 4zow_docked_8.gninatypes │ ├── 4zow_docked_9.gninatypes │ ├── 4zow_min_0.gninatypes │ └── 4zow_rec_0.gninatypes │ └── 5cau │ ├── 5cau_docked_0.gninatypes │ ├── 5cau_docked_1.gninatypes │ ├── 5cau_docked_10.gninatypes │ ├── 5cau_docked_11.gninatypes │ ├── 5cau_docked_12.gninatypes │ ├── 5cau_docked_13.gninatypes │ ├── 5cau_docked_14.gninatypes │ ├── 5cau_docked_15.gninatypes │ ├── 5cau_docked_16.gninatypes │ ├── 5cau_docked_17.gninatypes │ ├── 5cau_docked_18.gninatypes │ ├── 5cau_docked_19.gninatypes │ ├── 5cau_docked_2.gninatypes │ ├── 5cau_docked_3.gninatypes │ ├── 5cau_docked_4.gninatypes │ ├── 5cau_docked_5.gninatypes │ ├── 5cau_docked_6.gninatypes │ ├── 5cau_docked_7.gninatypes │ ├── 5cau_docked_8.gninatypes │ ├── 5cau_docked_9.gninatypes │ ├── 5cau_min_0.gninatypes │ └── 5cau_rec_0.gninatypes ├── test_coordcache.py ├── test_coordinateset.cpp ├── test_coordinateset.py ├── test_example.py ├── test_example_dataset.py ├── test_example_provider.py ├── test_grid.cpp ├── test_grid.cu ├── test_grid.py ├── test_gridinterp.cpp ├── test_gridinterp.py ├── test_gridio.py ├── test_gridmaker.cpp ├── test_gridmaker.cu ├── test_gridmaker.py ├── test_mgrid.cpp ├── test_mgrid.cu ├── test_numpy.py ├── test_quaternion.cpp ├── test_torch.py ├── test_torch_cnn.py ├── test_transform.cpp ├── test_transform.cu ├── test_transform.h ├── test_transform.py ├── test_typing.py └── test_util.h /.github/workflows/CI.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gnina/libmolgrid/HEAD/.github/workflows/CI.yml -------------------------------------------------------------------------------- /.github/workflows/Coverage.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gnina/libmolgrid/HEAD/.github/workflows/Coverage.yml -------------------------------------------------------------------------------- /.gitignore: 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