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PySTARC
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Complexity
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Issues
A
examples\carbonic_anhydrase_inhibitors\ca13_vd1126\run.sh
 2 2
A
examples\carbonic_anhydrase_inhibitors\ca13_vd1209\run.sh
 2 2
A
examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_multi_GPUs.sh
 1 2
A
pystarc\pipeline\input_parser.py
43 12 2
A
examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_single_GPU.sh
 1 2
A
examples\carbonic_anhydrase_inhibitors\ca13_vd1269\run.sh
 2 2
A
examples\carbonic_anhydrase_inhibitors\ca1_vd1269\run.sh
 2 2
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examples\ttk_inhibitors\run.sh
 1 2
A
pystarc\multi_GPU\multi_GPU_runs.py
15 5 2
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pystarc\multi_GPU\combine_data.py
95 10 2
A
examples\carbonic_anhydrase_inhibitors\ca2_vd1142\run.sh
 2 2
A
pystarc\forces\chain_gb.py
10 6 2
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pystarc\pipeline\prepare_bd_surface.py
60 11 2
A
pystarc\forces\engine.py
59 7 2
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examples\beta_cyclodextrin_guests\run.sh
 1 2
A
pystarc\xml_io\simulation_io.py
40 7 2
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pystarc\structures\chain_io.py
63 7 2
A
pystarc\simulation\gpu_batch_simulator.py
202 17 2
A
pystarc\simulation\coffdrop_chain.py
270 9 2
A
pystarc\pipeline\pipeline.py
40 13 2