matteoferla/Fragmenstein

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NameLines of codeMaintainabilityTest coverage
documentation/notes/classes_calling_classes.md
documentation/notes/colour_note.md
documentation/notes/experiment_GTP_to_GDP.md
documentation/notes/experiment_heavily_distorted.md
documentation/notes/mpro_manual.csv
documentation/notes/no_minimisation.md
documentation/notes/red_herring_test.md
documentation/notes/resonance_charge.md
documentation/notes/troubleshooting_example.md
documentation/pipeline.md
documentation/reproducibility.md
documentation/sphinx-docs.md
documentation/victor.md
documentation/wip.md
example_pipeline.py0
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0 mins
fragmenstein/__init__.py46
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0 mins
fragmenstein/_cli_defaults.py30
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0 mins
fragmenstein/branding.py29
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0 mins
fragmenstein/changelog_1.0.md
fragmenstein/cli/__init__.py16
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0 mins
fragmenstein/cli/base.py67
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0 mins
fragmenstein/cli/laboratory.py90
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1 hr
fragmenstein/cli/monster.py26
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0 mins
fragmenstein/cli/parser.py13
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0 mins
fragmenstein/cli/pipeline.py171
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2 hrs
fragmenstein/cli/utils.py49
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0 mins
fragmenstein/cli/victor.py31
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0 mins
fragmenstein/demo/__init__.py49
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0 mins
fragmenstein/demo/_base_dataset_holder.py113
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25 mins
fragmenstein/demo/mac1_mols/__init__.py3
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0 mins
fragmenstein/demo/mac1_mols/diamond-x0091_B.mol
fragmenstein/demo/mac1_mols/diamond-x0104_A.mol
fragmenstein/demo/mac1_mols/diamond-x0128_A.mol
fragmenstein/demo/mac1_mols/diamond-x0142_A.mol
fragmenstein/demo/mac1_mols/diamond-x0158_B.mol
fragmenstein/demo/mac1_mols/diamond-x0159_B.mol
fragmenstein/demo/mac1_mols/diamond-x0173_B.mol
fragmenstein/demo/mac1_mols/diamond-x0216_A.mol
fragmenstein/demo/mac1_mols/diamond-x0228_B.mol
fragmenstein/demo/mac1_mols/diamond-x0253_A.mol
fragmenstein/demo/mac1_mols/diamond-x0259_A.mol
fragmenstein/demo/mac1_mols/diamond-x0282_A.mol
fragmenstein/demo/mac1_mols/diamond-x0290_A.mol
fragmenstein/demo/mac1_mols/diamond-x0299_A.mol
fragmenstein/demo/mac1_mols/diamond-x0301_B.mol
fragmenstein/demo/mac1_mols/diamond-x0334_A.mol
fragmenstein/demo/mac1_mols/diamond-x0371_A.mol
fragmenstein/demo/mac1_mols/diamond-x0380_B.mol
fragmenstein/demo/mac1_mols/diamond-x0417_B.mol
fragmenstein/demo/mac1_mols/diamond-x0421_A.mol