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buildamol
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A
buildamol\extensions\polymers\polycarbons.py
25 2 -
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buildamol\extensions\bio\__init__.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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buildamol\optimizers\utils.py
44 3 -
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buildamol\resources\__init__.py
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docs\requirements.txt
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.readthedocs.yml
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buildamol\resources\charmm.py
99 1 -
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support\paper_data\optim_compare\conformer_generation\using_bam.py
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buildamol\extensions\bio\lipids\__init__.py
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buildamol\extensions\molecular_dynamics\__init__.py
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buildamol\resources\defaults.py
7 1 -
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support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_stk.py
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buildamol\extensions\molecular_dynamics\atom_typing\__init__.py
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buildamol\resources\pubchem.py
67 1 -
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buildamol\structural\__init__.py
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buildamol\optimizers\circulatron.py
5 1 -
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.github\workflows\pypi-publish.yml
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buildamol\__init__.py
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