.gitignore
.pre-commit-config.yaml
CHANGELOG.md
LICENSE
README.md
environment.yml
pyproject.toml
pytest.ini
test-environment.yml
.github/workflows/lint.yml
.github/workflows/run-tests.yml
dockstring/__init__.py
dockstring/dataset.py
dockstring/errors.py
dockstring/target.py
dockstring/utils.py
dockstring.egg-info/PKG-INFO
dockstring.egg-info/SOURCES.txt
dockstring.egg-info/dependency_links.txt
dockstring.egg-info/requires.txt
dockstring.egg-info/top_level.txt
dockstring/benchmarks/__init__.py
dockstring/benchmarks/original.py
dockstring/benchmarks/utils.py
dockstring/resources/view_search_box.py
dockstring/resources/bin/LICENSE
dockstring/resources/bin/README.md
dockstring/resources/bin/vina_linux
dockstring/resources/bin/vina_mac_catalina
dockstring/resources/targets/ABL1_conf.txt
dockstring/resources/targets/ABL1_target.pdbqt
dockstring/resources/targets/ACHE_conf.txt
dockstring/resources/targets/ACHE_target.pdbqt
dockstring/resources/targets/ADAM17_conf.txt
dockstring/resources/targets/ADAM17_target.pdbqt
dockstring/resources/targets/ADORA2A_conf.txt
dockstring/resources/targets/ADORA2A_target.pdbqt
dockstring/resources/targets/ADRB1_conf.txt
dockstring/resources/targets/ADRB1_target.pdbqt
dockstring/resources/targets/ADRB2_conf.txt
dockstring/resources/targets/ADRB2_target.pdbqt
dockstring/resources/targets/AKT1_conf.txt
dockstring/resources/targets/AKT1_target.pdbqt
dockstring/resources/targets/AKT2_conf.txt
dockstring/resources/targets/AKT2_target.pdbqt
dockstring/resources/targets/AR_conf.txt
dockstring/resources/targets/AR_target.pdbqt
dockstring/resources/targets/BACE1_conf.txt
dockstring/resources/targets/BACE1_target.pdbqt
dockstring/resources/targets/CA2_conf.txt
dockstring/resources/targets/CA2_target.pdbqt
dockstring/resources/targets/CASP3_conf.txt
dockstring/resources/targets/CASP3_target.pdbqt
dockstring/resources/targets/CDK2_conf.txt
dockstring/resources/targets/CDK2_target.pdbqt
dockstring/resources/targets/CSF1R_conf.txt
dockstring/resources/targets/CSF1R_target.pdbqt
dockstring/resources/targets/CYP2C9_conf.txt
dockstring/resources/targets/CYP2C9_target.pdbqt
dockstring/resources/targets/CYP3A4_conf.txt
dockstring/resources/targets/CYP3A4_target.pdbqt
dockstring/resources/targets/DHFR_conf.txt
dockstring/resources/targets/DHFR_target.pdbqt
dockstring/resources/targets/DPP4_conf.txt
dockstring/resources/targets/DPP4_target.pdbqt
dockstring/resources/targets/DRD2_conf.txt
dockstring/resources/targets/DRD2_target.pdbqt
dockstring/resources/targets/DRD3_conf.txt
dockstring/resources/targets/DRD3_target.pdbqt
dockstring/resources/targets/EGFR_conf.txt
dockstring/resources/targets/EGFR_target.pdbqt
dockstring/resources/targets/ESR1_conf.txt
dockstring/resources/targets/ESR1_target.pdbqt
dockstring/resources/targets/ESR2_conf.txt
dockstring/resources/targets/ESR2_target.pdbqt
dockstring/resources/targets/F10_conf.txt
dockstring/resources/targets/F10_target.pdbqt
dockstring/resources/targets/F2_conf.txt
dockstring/resources/targets/F2_target.pdbqt
dockstring/resources/targets/FGFR1_conf.txt
dockstring/resources/targets/FGFR1_target.pdbqt
dockstring/resources/targets/GBA_conf.txt
dockstring/resources/targets/GBA_target.pdbqt
dockstring/resources/targets/HMGCR_conf.txt
dockstring/resources/targets/HMGCR_target.pdbqt
dockstring/resources/targets/HSD11B1_conf.txt
dockstring/resources/targets/HSD11B1_target.pdbqt
dockstring/resources/targets/HSP90AA1_conf.txt
dockstring/resources/targets/HSP90AA1_target.pdbqt
dockstring/resources/targets/IGF1R_conf.txt
dockstring/resources/targets/IGF1R_target.pdbqt
dockstring/resources/targets/JAK2_conf.txt
dockstring/resources/targets/JAK2_target.pdbqt
dockstring/resources/targets/KDR_conf.txt
dockstring/resources/targets/KDR_target.pdbqt
dockstring/resources/targets/KIT_conf.txt
dockstring/resources/targets/KIT_target.pdbqt
dockstring/resources/targets/LCK_conf.txt
dockstring/resources/targets/LCK_target.pdbqt
dockstring/resources/targets/MAOB_conf.txt
dockstring/resources/targets/MAOB_target.pdbqt
dockstring/resources/targets/MAP2K1_conf.txt
dockstring/resources/targets/MAP2K1_target.pdbqt
dockstring/resources/targets/MAPK14_conf.txt
dockstring/resources/targets/MAPK14_target.pdbqt
dockstring/resources/targets/MAPK1_conf.txt
dockstring/resources/targets/MAPK1_target.pdbqt
dockstring/resources/targets/MAPKAPK2_conf.txt
dockstring/resources/targets/MAPKAPK2_target.pdbqt
dockstring/resources/targets/MET_conf.txt
dockstring/resources/targets/MET_target.pdbqt
dockstring/resources/targets/MMP13_conf.txt
dockstring/resources/targets/MMP13_target.pdbqt
dockstring/resources/targets/NOS1_conf.txt
dockstring/resources/targets/NOS1_target.pdbqt
dockstring/resources/targets/NR3C1_conf.txt
dockstring/resources/targets/NR3C1_target.pdbqt
dockstring/resources/targets/PARP1_conf.txt
dockstring/resources/targets/PARP1_target.pdbqt
dockstring/resources/targets/PDE5A_conf.txt
dockstring/resources/targets/PDE5A_target.pdbqt
dockstring/resources/targets/PGR_conf.txt
dockstring/resources/targets/PGR_target.pdbqt
dockstring/resources/targets/PLK1_conf.txt
dockstring/resources/targets/PLK1_target.pdbqt
dockstring/resources/targets/PPARA_conf.txt
dockstring/resources/targets/PPARA_target.pdbqt
dockstring/resources/targets/PPARD_conf.txt
dockstring/resources/targets/PPARD_target.pdbqt
dockstring/resources/targets/PPARG_conf.txt
dockstring/resources/targets/PPARG_target.pdbqt
dockstring/resources/targets/PTGS2_conf.txt
dockstring/resources/targets/PTGS2_target.pdbqt
dockstring/resources/targets/PTK2_conf.txt
dockstring/resources/targets/PTK2_target.pdbqt
dockstring/resources/targets/PTPN1_conf.txt
dockstring/resources/targets/PTPN1_target.pdbqt
dockstring/resources/targets/REN_conf.txt
dockstring/resources/targets/REN_target.pdbqt
dockstring/resources/targets/ROCK1_conf.txt
dockstring/resources/targets/ROCK1_target.pdbqt
dockstring/resources/targets/SRC_conf.txt
dockstring/resources/targets/SRC_target.pdbqt
dockstring/resources/targets/THRB_conf.txt
dockstring/resources/targets/THRB_target.pdbqt
docs/Makefile
docs/conf.py
docs/index.rst
docs/make.bat
tests/test_benchmarks.py
tests/test_dataset_matching.py
tests/test_targets.py
tests/resources/vina.out
tutorials/1_docking_risperidone_against_DRD2.ipynb
tutorials/2_visualizing_dataset_poses.ipynb
tutorials/simple_example.py
tutorials/data/ABL1_sample.tar.xz
tutorials/data/risperidone_from_crystal.pdb
tutorials/figures/DRD2_scores.png