PFASGroups 3.2.2__py3-none-any.whl

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Files changed (28) hide show
  1. HalogenGroups/__init__.py +246 -0
  2. PFASGroups/ComponentsSolverModel.py +977 -0
  3. PFASGroups/HalogenGroupModel.py +810 -0
  4. PFASGroups/PFASDefinitionModel.py +393 -0
  5. PFASGroups/PFASEmbeddings.py +3315 -0
  6. PFASGroups/__init__.py +21 -0
  7. PFASGroups/cli.py +618 -0
  8. PFASGroups/core.py +415 -0
  9. PFASGroups/data/Halogen_groups_smarts.json +9024 -0
  10. PFASGroups/data/PFAS_definitions_smarts.json +170 -0
  11. PFASGroups/data/component_smarts.json +4 -0
  12. PFASGroups/data/component_smarts_halogens.json +142 -0
  13. PFASGroups/data/diatomic_bonds_dict.json +12802 -0
  14. PFASGroups/draw_mols.py +374 -0
  15. PFASGroups/embeddings.py +150 -0
  16. PFASGroups/fragmentation.py +548 -0
  17. PFASGroups/generate_homologues.py +256 -0
  18. PFASGroups/generate_mol.py +656 -0
  19. PFASGroups/generate_paper_figures.py +266 -0
  20. PFASGroups/getter.py +111 -0
  21. PFASGroups/homologue_series.py +473 -0
  22. PFASGroups/parser.py +942 -0
  23. PFASGroups/prioritise.py +439 -0
  24. pfasgroups-3.2.2.dist-info/METADATA +724 -0
  25. pfasgroups-3.2.2.dist-info/RECORD +28 -0
  26. pfasgroups-3.2.2.dist-info/WHEEL +5 -0
  27. pfasgroups-3.2.2.dist-info/entry_points.txt +3 -0
  28. pfasgroups-3.2.2.dist-info/top_level.txt +2 -0
pfasgroups-3.2.2.dist-info/RECORD ADDED
@@ -0,0 +1,28 @@
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+ HalogenGroups/__init__.py,sha256=SHWnnIIaJRqw-n_u0Kg9ZSQD7cj0thzKRCVTFAi3i_I,8893
2
+ PFASGroups/ComponentsSolverModel.py,sha256=0fyzQSB2SnazP1v_-GyYl-SsHzFmFELW45T9mHG_fhE,44691
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+ PFASGroups/HalogenGroupModel.py,sha256=QS-aMz-XuaNBAySPi0OvVJ9cK8PGxetuc59_uzrvjN8,37818
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+ PFASGroups/PFASDefinitionModel.py,sha256=zRx_7Y5wSq_xvMgkIA_tYOirxeE3VzFfXhOd4x2zAig,15632
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+ PFASGroups/PFASEmbeddings.py,sha256=eL4nDZLP3HEohP4N2THdfk-cYmAsnCoK9itchASiFak,132918
6
+ PFASGroups/__init__.py,sha256=l2xhhZOByxIe7eNOuZrPjkki_pwnCO2yEO21wUU-DNs,2118
7
+ PFASGroups/cli.py,sha256=nDXKSP35sb-BIGPaLKiC-T7B_TnTUgB1bOsIpair4bo,21170
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+ PFASGroups/core.py,sha256=bvna1OUdP84DtKKVNXjm98KjFmXa52LU4T1oWJFlc_8,17251
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+ PFASGroups/draw_mols.py,sha256=-BXvX4x47tZEHnCxvayuG58VYQiMLblcMwCBSGghNl4,15318
10
+ PFASGroups/embeddings.py,sha256=7ARTJZdnz-UOGzL3BEwhFRnkTT5JuzpLbbsbhmBgznw,6299
11
+ PFASGroups/fragmentation.py,sha256=acU1hPcKa7DzLlgoGSceo6oa4WPqmPmO_Chawebw4og,21288
12
+ PFASGroups/generate_homologues.py,sha256=_LX-ZcrxZ--BjI9vE6pwLtayBPiUm8QuC5BF_42G-KU,9963
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+ PFASGroups/generate_mol.py,sha256=1A5uEUWkkIdB07F5OY9ecrlGRxURusJFFzAW8pW3nDU,29277
14
+ PFASGroups/generate_paper_figures.py,sha256=HXstFeOgYfPhUVsYRJcAbZjyRq6Fa4dQqYgcCaDZlo4,8675
15
+ PFASGroups/getter.py,sha256=3RcCrEuEIJYamNimcwmEAI00uX8sJZt_mLuacTT83xw,4248
16
+ PFASGroups/homologue_series.py,sha256=iZSgM1s_Ev--UhlypLbfAa92bQILjPYXHFyX92sUnXs,16240
17
+ PFASGroups/parser.py,sha256=cJEtKNK5O4AOvOXf9AKhQ0u9olehuMRUpuCTDpX6XJw,44449
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+ PFASGroups/prioritise.py,sha256=woWze9I4OwgPWnvDM9q0Vdhl0UisS7ysI4OqJtS192Y,16273
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+ PFASGroups/data/Halogen_groups_smarts.json,sha256=Oel33hu6vY_qdlXIatkGyZtp_Lj9Pb8oVs3uauCvQO8,330075
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+ PFASGroups/data/PFAS_definitions_smarts.json,sha256=j7swDr3Fu_rxj3K2in02hU_dIs6DVHGNxyZ6RVsYFSM,7268
21
+ PFASGroups/data/component_smarts.json,sha256=QXIoQyXmmBBwwIVoUSI3H_FwK-qjyDvHN460HOFsg6I,636
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+ PFASGroups/data/component_smarts_halogens.json,sha256=zx0vBEIIKdvnrNeJ1e6u__nCRgYcSdoCbV2NDahIKRM,6731
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+ PFASGroups/data/diatomic_bonds_dict.json,sha256=r0Hkm-ilRQrXGVPCGELu7vnTKCXKSXcHgDWW41N0tIw,289160
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+ pfasgroups-3.2.2.dist-info/METADATA,sha256=LoPF0VfC3c01PFnwg3waCQYQ__yLRq94FCqD2p7Xj7o,35862
25
+ pfasgroups-3.2.2.dist-info/WHEEL,sha256=aeYiig01lYGDzBgS8HxWXOg3uV61G9ijOsup-k9o1sk,91
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+ pfasgroups-3.2.2.dist-info/entry_points.txt,sha256=BMnmqLY1upQ1u2noahxXnMyc8zeDoqDRwDtnGqf__AU,95
27
+ pfasgroups-3.2.2.dist-info/top_level.txt,sha256=vLE-zcoee_ojcRxGPXVbMOu-nodFLHeOOCVnzU2bFsw,25
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+ pfasgroups-3.2.2.dist-info/RECORD,,
pfasgroups-3.2.2.dist-info/WHEEL ADDED
@@ -0,0 +1,5 @@
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+ Wheel-Version: 1.0
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+ Generator: setuptools (82.0.1)
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+ Root-Is-Purelib: true
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+ Tag: py3-none-any
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+
pfasgroups-3.2.2.dist-info/entry_points.txt ADDED
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+ [console_scripts]
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+ halogengroups = PFASGroups.cli:main_halogen
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+ pfasgroups = PFASGroups.cli:main
pfasgroups-3.2.2.dist-info/top_level.txt ADDED
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+ HalogenGroups
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+ PFASGroups