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PySTARC
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A
examples\beta_cyclodextrin_guests\BCD_1-propanol\submit_SLURM_single_GPU.sh
 1 1
A
pystarc\pipeline\parameterize.py
6 5 -
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examples\hsp90_inhibitors\HSP90-quinazoline_6EI5\submit_SLURM_single_GPU.sh
 1 1
A
pystarc\pipeline\prepare_bd_surface.py
64 14 2
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pystarc\simulation\chain_simulator.py
134 9 4
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examples\ttk_inhibitors\5N84\submit_SLURM_multi_GPUs.sh
 2 1
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examples\carbonic_anhydrase_inhibitors\ca2_vd1142\run.sh
 3 -
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examples\ttk_inhibitors\5N84\submit_SLURM_single_GPU.sh
 2 1
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pystarc\simulation\coffdrop_params.py
46 6 4
A
pystarc\simulation\gpu_batch_simulator.py
202 21 2
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examples\hsp90_inhibitors\HSP90-resorcinol\submit_SLURM_single_GPU.sh
 1 1
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pystarc\simulation\outer_propagator.py
64 10 1
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examples\carbonic_anhydrase_inhibitors\ca13_vd1125\submit_SLURM_single_GPU.sh
 2 1
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examples\ttk_inhibitors\5N93\run.sh
 1 -
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.codecov.yml
 1 -
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.github\workflows\ci.yml
 4 -
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examples\ttk_inhibitors\5N93\submit_SLURM_multi_GPUs.sh
 2 1
A
examples\beta_cyclodextrin_guests\BCD_1-naphthylethanol\submit_SLURM_multi_GPUs.sh
 2 1
A
examples\beta_cyclodextrin_guests\BCD_methyl_butyrate\submit_SLURM_multi_GPUs.sh
 2 1
A
examples\carbonic_anhydrase_inhibitors\ca2_vd1142\submit_SLURM_multi_GPUs.sh
 2 1