NoahHenrikKleinschmidt/buildamol

main

buildamol

Grade	Name	Complexity	Churn	Issues
A	support\paper_data\vs_stk\example_metalcomplex\octahedral_lambda\using_buildamol.py		1	-
A	support\paper_data\vs_stk\example_metalcomplex\octahedral_delta\using_buildamol.py		1	-
A	docs\requirements.txt		1	-
A	support\pdbe_compounds\pubchem_to_cif.py	2	2	-
A	buildamol\utils\defaults.py	2	1	-
A	tests\test_charmm.py	2	4	-
A	buildamol\extensions\bio\proteins\database_integrations.py	3	1	-
A	tests\test_toplevel.py	3	5	-
A	buildamol\extensions\molecular_dynamics\solvate\__init__.py	4	1	-
A	buildamol\extensions\bio\proteins\secondary_structure.py	4	1	-
A	support\paper_data\optim_benchmark\benchmark.py	4	1	-
A	buildamol\extensions\docking\__init__.py	4	1	-
A	buildamol\utils\sdmol.py	5	1	-
A	buildamol\optimizers\circulatron.py	5	1	-
A	support\pdbe_compounds\make_database.py	5	2	-
A	buildamol\extensions\polymers\nanotubes.py	6	1	-
A	buildamol\utils\pdbqt.py	6	1	-
A	support\tools\add_example_gallery.py	6	1	-
A	support\pdbe_compounds\size_filter.py	6	4	-
A	buildamol\resources\defaults.py	7	1	-