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buildamol
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support\paper_data\vs_stk\example_metalcomplex\octahedral_lambda\using_stk.py
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buildamol\utils\xyz.py
4 1 -
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buildamol\graphs\atom_graph.py
17 1 -
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docs\conf.py
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support\paper_data\vs_stk\example_metalcomplex\octahedral_lambda\using_buildamol.py
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docs\requirements.txt
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buildamol\extensions\complexes\__init__.py
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setup.py
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tests\test_pdbe_compounds.py
27 6 -
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support\paper_data\optim_compare\conformer_generation\using_bam.py
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buildamol\__init__.py
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support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_stk.py
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.github\workflows\pypi-publish.yml
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tests\test_toplevel.py
0 6 -
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support\pdbe_compounds\make_database.py
5 2 -
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support\paper_data\vs_stk\example_metalcomplex\octahedral_delta\using_stk.py
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buildamol\core\__init__.py
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buildamol\extensions\molecular_dynamics\atom_typing\atom_typer.py
27 2 -
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buildamol\structural\base.py
60 1 -
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buildamol\structural\connector.py
20 1 1