LICENSE
README.md
pyproject.toml
freesolve/__init__.py
freesolve.egg-info/PKG-INFO
freesolve.egg-info/SOURCES.txt
freesolve.egg-info/dependency_links.txt
freesolve.egg-info/requires.txt
freesolve.egg-info/top_level.txt
solvdock/__init__.py
solvdock/nn.py
solvdock/benchmarks/__init__.py
solvdock/benchmarks/benchmark_50_posebusters.py
solvdock/benchmarks/build_viewport_html.py
solvdock/benchmarks/calibrate_casf.py
solvdock/benchmarks/casf2016_eval.py
solvdock/benchmarks/flexible_docking_benchmark.py
solvdock/benchmarks/freesolv_eval.py
solvdock/benchmarks/generate_movie_trajectories.py
solvdock/benchmarks/generate_phase2_assets.py
solvdock/benchmarks/posebusters_benchmark.py
solvdock/benchmarks/posebusters_eval.py
solvdock/benchmarks/run_systematic_50_benchmark.py
solvdock/benchmarks/test_global_plus_induced_fit.py
solvdock/benchmarks/transcription_factor_dna_benchmark.py
solvdock/core/__init__.py
solvdock/core/basin_hopping.py
solvdock/core/charges.py
solvdock/core/grid_engine.py
solvdock/core/kinematics.py
solvdock/core/poisson_solver.py
solvdock/core/pose_optimizer.py
solvdock/core/residual_mlp.py
solvdock/core/solvation_pde.py
solvdock/core/topology.py
solvdock/data/casf_loader.py
solvdock/data/freesolv_data.py
solvdock/pipeline/__init__.py
solvdock/pipeline/energy.py
solvdock/pipeline/flexible_refiner.py
solvdock/pipeline/refiner.py
solvdock/solvation/__init__.py
solvdock/solvation/api.py
solvdock/solvation/applicability.py
solvdock/solvation/born.py
solvdock/train/__init__.py
solvdock/train/generate_gist_dataset.py
solvdock/train/train_residual_mlp.py
solvdock/viz/build_html_viewport.py
solvdock/viz/build_ppi_viewer.py
tests/test_basin_hopping.py
tests/test_casf.py
tests/test_charges.py
tests/test_energy.py
tests/test_freesolv.py
tests/test_gradient_faithfulness.py
tests/test_grid.py
tests/test_kinematics.py
tests/test_macromolecule_physics.py
tests/test_nn_module.py
tests/test_pde.py
tests/test_poisson.py
tests/test_solvation_production.py
tests/test_topology.py