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buildamol
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A
support\paper_data\optim_compare\conformer_generation\using_bam.py
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buildamol\extensions\molecular_dynamics\solvate\__init__.py
1 2 -
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buildamol\base_classes.py
131 7 -
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buildamol\extensions\molecular_dynamics\solvate\backend_biobb.py
13 1 -
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support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_buildamol.py
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buildamol\structural\stitch.py
42 6 -
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buildamol\extensions\bio\proteins\__init__.py
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buildamol\utils\abstract.py
32 2 -
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environment.yml
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buildamol\utils\cif.py
16 1 -
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buildamol\extensions\molecular_factories\assembler.py
26 6 -
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buildamol\extensions\bio\proteins\database_integrations.py
3 1 -
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support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_stk.py
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support\paper_data\vs_stk\example_macrocycle\using_buildamol.py
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support\paper_data\vs_stk\example_cylcohept_NCore\using_stk.py
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docs\conf.py
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buildamol\utils\pdbqt.py
6 1 -
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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 -