| protons/app/driver.py | 3,977 | F 1 mo |
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| protons/app/ligands.py | 2,255 | F 3 wks |
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| versioneer.py | 1,326 | F 2 wks |
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| protons/_version.py | 412 | F 2 wks |
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| protons/app/amber_parser.py | 1,028 | F 1 wk |
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| protons/app/modeller.py | 329 | F 5 days |
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| protons/app/analysis.py | 651 | F 3 days |
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| protons/app/amber.py | 488 | D 2 days |
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| protons/scripts/run_prep_ffxml.py | 336 | D 2 days |
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| protons/app/forcefield_generators.py | 513 | D 2 days |
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| protons/app/proposals.py | 641 | D 2 days |
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| protons/app/openeye.py | 493 | D 2 days |
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| basesetup.py | 284 | C 1 day |
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| protons/app/simulation.py | 230 | C 1 day |
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| protons/app/integrators.py | 239 | C 1 day |
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| examples/tautomers/tautomer_utils.py | 242 | C 1 day |
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| protons/app/template_patches.py | 88 | C 1 day |
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| protons/scripts/run_simulation.py | 200 | C 7 hrs |
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| protons/app/schrodinger.py | 264 | C 7 hrs |
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| protons/app/titrationreporter.py | 191 | B 5 hrs |
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| protons/scripts/run_parametrize_ligand.py | 141 | B 5 hrs |
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| protons/app/metadatareporter.py | 132 | B 4 hrs |
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| protons/app/data/Amber_input_files/3-create_hydrogen_definitions.py | 99 | A 3 hrs |
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| protons/app/ions.py | 126 | A 3 hrs |
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| benchmarks/analyze_timeseries.py | 38 | A 3 hrs |
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| protons/app/data/Amber_input_files/2-process_raw_xml_file.py | 146 | A 3 hrs |
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| protons/app/calibration.py | 215 | A 1 hr |
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| protons/scripts/cli.py | 78 | A 1 hr |
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| protons/scripts/utilities.py | 138 | A 1 hr |
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| protons/app/__init__.py | 40 | A 1 hr |
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| protons/app/samsreporter.py | 181 | A 1 hr |
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| protons/app/ncmcreporter.py | 208 | A 1 hr |
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| benchmarks/benchmarker.py | 83 | A 45 mins |
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| protons/app/generate_calibration_systems.py | 82 | A 35 mins |
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| benchmarks/minimizer.py | 25 | A 0 mins |
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| benchmarks/plot_profiles.py | 30 | A 0 mins |
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| benchmarks/profile_analysis.py | 22 | A 0 mins |
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| benchmarks/summary.py | 5 | A 0 mins |
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| devtools/travis-ci/push-docs-to-s3.py | 36 | A 0 mins |
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| docs/conf.py | 70 | A 0 mins |
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| examples/HEWL example/run_simulation.py | 46 | A 0 mins |
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| examples/calibrator_eval.py | 29 | A 0 mins |
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| examples/pKas.py | 12 | A 0 mins |
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| grant simulations documentation/example_analysis.py | 32 | A 0 mins |
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| protons/__init__.py | 7 | A 0 mins |
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| protons/app/cnstphgbforces.py | 214 | A 0 mins |
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| protons/app/data/Amber_input_files/1-compile_ffxml.py | 22 | A 0 mins |
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| protons/app/data/Amber_input_files/4-create_bond_definitions.py | 32 | A 0 mins |
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| protons/app/data/Amber_input_files/5-create_implicit_solvent_files.py | 70 | A 0 mins |
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| protons/app/data/Amber_input_files/ions/1-compile_ion_ffxml.py | 10 | A 0 mins |
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