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buildamol
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buildamol\utils\xyz.py
4 1 -
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buildamol\extensions\bio\glycans\__init__.py
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buildamol\resources\__init__.py
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buildamol\extensions\complexes\__init__.py
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buildamol\extensions\molecular_dynamics\__init__.py
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buildamol\resources\charmm.py
99 1 -
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.readthedocs.yml
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buildamol\extensions\bio\lipids\simple_lipids.py
24 1 -
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buildamol\extensions\molecular_dynamics\atom_typing\__init__.py
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buildamol\resources\defaults.py
7 1 -
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support\paper_data\vs_stk\example_cylcohept_NCore\using_buildamol.py
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buildamol\optimizers\base_rotatron.py
61 2 -
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support\paper_data\vs_stk\example_macrocycle\using_buildamol.py
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buildamol\extensions\complexes\rotaxane_builder.py
31 2 -
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buildamol\resources\pubchem.py
67 1 -
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buildamol\extensions\molecular_dynamics\atom_typing\atom_typer.py
27 2 -
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buildamol\structural\__init__.py
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buildamol\optimizers\constraint_rotatron.py
13 1 -
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.github\workflows\pypi-publish.yml
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buildamol\__init__.py
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