NoahHenrikKleinschmidt/buildamol

main

buildamol

Grade	Name	Complexity	Churn	Issues
A	support\paper_data\vs_stk\example_metalcomplex\octahedral_delta\using_stk.py		1	-
A	support\paper_data\vs_stk\example_metalcomplex\octahedral_delta\using_buildamol.py		1	-
A	support\paper_data\vs_stk\example_macrocycle\using_stk.py		1	-
A	support\paper_data\vs_stk\example_macrocycle\using_buildamol.py		1	-
A	support\paper_data\vs_stk\example_cylcohept_NCore\using_stk.py		1	-
A	support\paper_data\vs_stk\example_cylcohept_NCore\using_buildamol.py		1	-
A	support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_stk.py		1	-
A	support\paper_data\vs_stk\example_cyclohept_amine_NCore\using_buildamol.py		2	-
A	support\paper_data\optim_compare\conformer_generation\using_bam.py		1	-
A	support\paper_data\optim_benchmark\benchmark.py	4	1	-
A	setup.py		19	-
A	environment.yml		1	-
A	docs\requirements.txt		1	-
A	docs\examples\chimera_movie.py		1	2
A	docs\conf.py		18	-
A	buildamol\utils\xml.py	68	2	-
A	buildamol\utils\visual.py	191	3	1
A	buildamol\utils\sdmol.py	5	1	-
A	buildamol\utils\pdbqt.py	6	1	-
A	buildamol\utils\pdb.py	52	3	-