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PySTARC
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Issues
A
.github\dependabot.yml
 1 -
A
examples\carbonic_anhydrase_inhibitors\ca13_azm\run.sh
 2 2
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examples\carbonic_anhydrase_inhibitors\ca13_vd1125\run.sh
 2 2
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pystarc\__init__.py
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.codecov.yml
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examples\two_charged_spheres\analytical.py
2 2 -
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pystarc\simulation\wiener.py
5 2 -
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conftest.py
6 4 -
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pystarc\pipeline\parameterize.py
6 3 -
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pystarc\pipeline\extract.py
6 2 -
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pystarc\forces\multipole.py
7 2 2
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pystarc\pathways\reaction_interface.py
7 4 -
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examples\thrombin_thrombomodulin\bb_effect.py
8 2 -
F
examples\beta_cyclodextrin_guests\BCD_2-naphthylethanol\setup.py
9 7 88
F
examples\trypsin_benzamidine\setup.py
9 8 88
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examples\trypsin_benzamidine_multi_GPUs\setup.py
9 6 93
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examples\beta_cyclodextrin_guests\BCD_aspirin\setup.py
9 7 88
A
pystarc\lib\numerical.py
9 2 -
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examples\beta_cyclodextrin_guests\BCD_methyl_butyrate\setup.py
9 7 88
F
examples\beta_cyclodextrin_guests\BCD_1-butanol\setup.py
9 7 88