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A
support\paper_data\vs_stk\example_polymer\using_buildamol.py
 2 -
A
support\paper_data\vs_stk\example_polymer\using_stk.py
 1 -
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support\paper_data\vs_stk\example_rotaxane\using_buildamol.py
 1 -
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support\paper_data\vs_stk\example_rotaxane\using_stk.py
 1 -
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support\pdbe_compounds\make_database.py
5 2 -
A
support\pdbe_compounds\pubchem_to_cif.py
2 2 -
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support\pdbe_compounds\size_filter.py
6 4 -
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support\tools\add_example_gallery.py
6 1 -
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tests\__init__.py
 1 -
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tests\base.py
 6 -
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tests\test_charmm.py
2 4 -
A
tests\test_convert.py
15 4 2
A
tests\test_graphs.py
101 4 2
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tests\test_molecule.py
266 16 4
A
tests\test_optimizers.py
55 5 -
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tests\test_pdbe_compounds.py
27 6 -
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tests\test_structural.py
179 8 2
A
tests\test_toplevel.py
3 5 -