LICENCE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
MolNotator/MGF_updater.py
MolNotator/__init__.py
MolNotator/adnotator.py
MolNotator/cosiner.py
MolNotator/dereplicator.py
MolNotator/duplicate_filter.py
MolNotator/fragnotator.py
MolNotator/mode_merger.py
MolNotator/molnet.py
MolNotator/sample_slicer.py
MolNotator.egg-info/PKG-INFO
MolNotator.egg-info/SOURCES.txt
MolNotator.egg-info/dependency_links.txt
MolNotator.egg-info/top_level.txt
MolNotator/others/__init__.py
MolNotator/others/duplicate_finder.py
MolNotator/others/fragnotator_edge_table.py
MolNotator/others/global_functions.py
MolNotator/others/reindexer.py
MolNotator/others/rt_slicer.py
MolNotator/others/singleton_edges.py
MolNotator/others/species_validators.py
MolNotator/others/spectrum_extractor.py
examples/input_file.py
examples/outputs/0_neg_filtered/200909_LDB_Thermo_NEG.csv
examples/outputs/0_neg_filtered/200909_LDB_Thermo_NEG.mgf
examples/outputs/0_pos_filtered/200912_LDB_Thermo_POS.csv
examples/outputs/0_pos_filtered/200912_LDB_Thermo_POS.mgf
examples/outputs/1_neg_sliced_mgf/NEG_002_2_Hydroxy_4_6_dimethoxyacetophenone.mgf
examples/outputs/1_neg_sliced_mgf/NEG_004_Acetylportentol.mgf
examples/outputs/1_neg_sliced_mgf/NEG_007_12_Desoxydiacetylpyxinol.mgf
examples/outputs/1_neg_sliced_mgf/NEG_008_12_Desoxypyxinol.mgf
examples/outputs/1_neg_sliced_mgf/NEG_011_Bourgeanic_acid.mgf
examples/outputs/1_neg_sliced_mgf/NEG_012_Caperatic_acid.mgf
examples/outputs/1_pos_sliced_mgf/POS_002_2_Hydroxy_4_6_dimethoxyacetophenone.mgf
examples/outputs/1_pos_sliced_mgf/POS_004_Acetylportentol.mgf
examples/outputs/1_pos_sliced_mgf/POS_007_12_Desoxydiacetylpyxinol.mgf
examples/outputs/1_pos_sliced_mgf/POS_008_12_Desoxypyxinol.mgf
examples/outputs/1_pos_sliced_mgf/POS_011_Bourgeanic_acid.mgf
examples/outputs/1_pos_sliced_mgf/POS_012_Caperatic_acid.mgf
examples/outputs/2_neg_fragnotation/NEG_002_2_Hydroxy_4_6_dimethoxyacetophenone_edges.csv
examples/outputs/2_neg_fragnotation/NEG_002_2_Hydroxy_4_6_dimethoxyacetophenone_nodes.csv
examples/outputs/2_neg_fragnotation/NEG_004_Acetylportentol_edges.csv
examples/outputs/2_neg_fragnotation/NEG_004_Acetylportentol_nodes.csv
examples/outputs/2_neg_fragnotation/NEG_007_12_Desoxydiacetylpyxinol_edges.csv
examples/outputs/2_neg_fragnotation/NEG_007_12_Desoxydiacetylpyxinol_nodes.csv
examples/outputs/2_neg_fragnotation/NEG_008_12_Desoxypyxinol_edges.csv
examples/outputs/2_neg_fragnotation/NEG_008_12_Desoxypyxinol_nodes.csv
examples/outputs/2_neg_fragnotation/NEG_011_Bourgeanic_acid_edges.csv
examples/outputs/2_neg_fragnotation/NEG_011_Bourgeanic_acid_nodes.csv
examples/outputs/2_neg_fragnotation/NEG_012_Caperatic_acid_edges.csv
examples/outputs/2_neg_fragnotation/NEG_012_Caperatic_acid_nodes.csv
examples/outputs/2_pos_fragnotation/POS_002_2_Hydroxy_4_6_dimethoxyacetophenone_edges.csv
examples/outputs/2_pos_fragnotation/POS_002_2_Hydroxy_4_6_dimethoxyacetophenone_nodes.csv
examples/outputs/2_pos_fragnotation/POS_004_Acetylportentol_edges.csv
examples/outputs/2_pos_fragnotation/POS_004_Acetylportentol_nodes.csv
examples/outputs/2_pos_fragnotation/POS_007_12_Desoxydiacetylpyxinol_edges.csv
examples/outputs/2_pos_fragnotation/POS_007_12_Desoxydiacetylpyxinol_nodes.csv
examples/outputs/2_pos_fragnotation/POS_008_12_Desoxypyxinol_edges.csv
examples/outputs/2_pos_fragnotation/POS_008_12_Desoxypyxinol_nodes.csv
examples/outputs/2_pos_fragnotation/POS_011_Bourgeanic_acid_edges.csv
examples/outputs/2_pos_fragnotation/POS_011_Bourgeanic_acid_nodes.csv
examples/outputs/2_pos_fragnotation/POS_012_Caperatic_acid_edges.csv
examples/outputs/2_pos_fragnotation/POS_012_Caperatic_acid_nodes.csv
examples/outputs/3_neg_adnotation_full/NEG_full_edges.csv
examples/outputs/3_neg_adnotation_full/NEG_full_nodes.csv
examples/outputs/3_neg_adnotation_full/cross_sample_annotations.csv
examples/outputs/3_neg_adnotation_full/cross_sample_courts.csv
examples/outputs/3_neg_adnotation_full/cross_sample_houses.csv
examples/outputs/3_neg_adnotation_full/cross_sample_neutrals.csv
examples/outputs/3_neg_adnotation_full/cross_sample_points.csv
examples/outputs/3_neg_adnotation_full/cross_sample_rules.csv
examples/outputs/3_pos_adnotation_full/POS_full_edges.csv
examples/outputs/3_pos_adnotation_full/POS_full_nodes.csv
examples/outputs/3_pos_adnotation_full/cross_sample_annotations.csv
examples/outputs/3_pos_adnotation_full/cross_sample_courts.csv
examples/outputs/3_pos_adnotation_full/cross_sample_houses.csv
examples/outputs/3_pos_adnotation_full/cross_sample_neutrals.csv
examples/outputs/3_pos_adnotation_full/cross_sample_points.csv
examples/outputs/3_pos_adnotation_full/cross_sample_rules.csv
examples/outputs/4_mix_merged_full/MIX_edges.csv
examples/outputs/4_mix_merged_full/MIX_nodes.csv
examples/outputs/5_mix_dereplicated_full/MIX_edges.csv
examples/outputs/5_mix_dereplicated_full/MIX_nodes.csv
examples/outputs/6_mix_cosined_full/MIX_edges.csv
examples/outputs/6_mix_cosined_full/MIX_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_002_2_Hydroxy_4_6_dimethoxyacetophenone_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_002_2_Hydroxy_4_6_dimethoxyacetophenone_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_004_Acetylportentol_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_004_Acetylportentol_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_007_12_Desoxydiacetylpyxinol_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_007_12_Desoxydiacetylpyxinol_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_008_12_Desoxypyxinol_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_008_12_Desoxypyxinol_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_011_Bourgeanic_acid_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_011_Bourgeanic_acid_nodes.csv
examples/outputs/6_mix_cosined_samples/MIX_012_Caperatic_acid_edges.csv
examples/outputs/6_mix_cosined_samples/MIX_012_Caperatic_acid_nodes.csv
examples/outputs/7_simplified_full/MIX_edges_families.csv
examples/outputs/7_simplified_full/MIX_edges_simple.csv
examples/outputs/7_simplified_full/MIX_nodes_families.csv
examples/outputs/7_simplified_full/MIX_nodes_simple.csv
examples/outputs/7_simplified_samples/MIX_002_2_Hydroxy_4_6_dimethoxyacetophenone_edges.csv
examples/outputs/7_simplified_samples/MIX_002_2_Hydroxy_4_6_dimethoxyacetophenone_nodes.csv
examples/outputs/7_simplified_samples/MIX_004_Acetylportentol_edges.csv
examples/outputs/7_simplified_samples/MIX_004_Acetylportentol_nodes.csv
examples/outputs/7_simplified_samples/MIX_007_12_Desoxydiacetylpyxinol_edges.csv
examples/outputs/7_simplified_samples/MIX_007_12_Desoxydiacetylpyxinol_nodes.csv
examples/outputs/7_simplified_samples/MIX_008_12_Desoxypyxinol_edges.csv
examples/outputs/7_simplified_samples/MIX_008_12_Desoxypyxinol_nodes.csv
examples/outputs/7_simplified_samples/MIX_011_Bourgeanic_acid_edges.csv
examples/outputs/7_simplified_samples/MIX_011_Bourgeanic_acid_nodes.csv
examples/outputs/7_simplified_samples/MIX_012_Caperatic_acid_edges.csv
examples/outputs/7_simplified_samples/MIX_012_Caperatic_acid_nodes.csv
examples/working_directory/databases/211005_MIX_LDB.mgf
examples/working_directory/databases/211018_COLOTUS_DB.tsv
examples/working_directory/input_files/200909_LDB_Thermo_NEG.csv
examples/working_directory/input_files/200909_LDB_Thermo_NEG.mgf
examples/working_directory/input_files/200912_LDB_Thermo_POS.csv
examples/working_directory/input_files/200912_LDB_Thermo_POS.mgf
examples/working_directory/params/NEG_adduct_table_primary.tsv
examples/working_directory/params/NEG_adduct_table_secondary.tsv
examples/working_directory/params/POS_adduct_table_primary.tsv
examples/working_directory/params/POS_adduct_table_secondary.tsv
examples/working_directory/params/fragnotator_table.tsv
examples/working_directory/params/params.yaml
examples/working_directory/params/params_colotus.yaml
examples/working_directory/params/params_ldb_ions.yaml
images/icon_small.png