masster 0.5.28__py3-none-any.whl → 0.6.1__py3-none-any.whl

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Files changed (31) hide show
  1. masster/_version.py +1 -1
  2. masster/data/libs/aa_nort.json +240 -0
  3. masster/data/libs/ccm_nort.json +1319 -0
  4. masster/lib/lib.py +1 -1
  5. masster/logger.py +0 -6
  6. masster/sample/adducts.py +1 -1
  7. masster/sample/defaults/find_adducts_def.py +1 -1
  8. masster/sample/h5.py +152 -2
  9. masster/sample/helpers.py +91 -5
  10. masster/sample/id.py +1160 -0
  11. masster/sample/importers.py +316 -0
  12. masster/sample/plot.py +175 -71
  13. masster/sample/sample.py +18 -3
  14. masster/sample/sample5_schema.json +99 -1
  15. masster/study/defaults/study_def.py +8 -12
  16. masster/study/export.py +62 -62
  17. masster/study/id.py +59 -12
  18. masster/study/load.py +0 -11
  19. masster/study/merge.py +153 -0
  20. masster/study/plot.py +197 -0
  21. masster/study/study.py +3 -1
  22. masster/study/study5_schema.json +15 -0
  23. masster/wizard/wizard.py +11 -12
  24. {masster-0.5.28.dist-info → masster-0.6.1.dist-info}/METADATA +17 -18
  25. {masster-0.5.28.dist-info → masster-0.6.1.dist-info}/RECORD +28 -27
  26. masster/data/libs/aa.csv +0 -22
  27. masster/data/libs/ccm.csv +0 -120
  28. masster/data/libs/urine.csv +0 -4693
  29. {masster-0.5.28.dist-info → masster-0.6.1.dist-info}/WHEEL +0 -0
  30. {masster-0.5.28.dist-info → masster-0.6.1.dist-info}/entry_points.txt +0 -0
  31. {masster-0.5.28.dist-info → masster-0.6.1.dist-info}/licenses/LICENSE +0 -0
masster/_version.py CHANGED
@@ -1,7 +1,7 @@
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  from __future__ import annotations
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- __version__ = "0.5.25"
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+ __version__ = "0.6.1"
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  def get_version():
masster/data/libs/aa_nort.json ADDED
@@ -0,0 +1,240 @@
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+ {
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+ "version": "1.0",
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+ "creation_date": "2025-10-30T14:38:00.595771",
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+ "description": "Converted from CSV file aa.csv containing 21 records",
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+ "source_file": "aa.csv",
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+ "record_count": 21,
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+ "data": [
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+ {
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+ "Name": "L-Glutamic acid",
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+ "Formula": "C5H9NO4",
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+ "SMILES": "N[C@@H](CCC(O)=O)C(O)=O",
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+ "InChIKey": "WHUUTDBJXJRKMK-VKHMYHEASA-N",
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+ "db_id": "CID:33032",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Tyrosine",
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+ "Formula": "C9H11NO3",
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+ "SMILES": "N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",
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+ "InChIKey": "OUYCCCASQSFEME-QMMMGPOBSA-N",
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+ "db_id": "CID:6057",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Phenylalanine",
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+ "Formula": "C9H11NO2",
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+ "SMILES": "N[C@@H](CC1=CC=CC=C1)C(O)=O",
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+ "InChIKey": "COLNVLDHVKWLRT-QMMMGPOBSA-N",
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+ "db_id": "CID:6140",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Alanine",
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+ "Formula": "C3H7NO2",
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+ "SMILES": "C[C@H](N)C(O)=O",
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+ "InChIKey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N",
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+ "db_id": "CID:5950",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Proline",
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+ "Formula": "C5H9NO2",
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+ "SMILES": "OC(=O)[C@@H]1CCCN1",
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+ "InChIKey": "ONIBWKKTOPOVIA-BYPYZUCNSA-N",
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+ "db_id": "CID:145742",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Threonine",
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+ "Formula": "C4H9NO3",
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+ "SMILES": "C[C@@H](O)[C@H](N)C(O)=O",
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+ "InChIKey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N",
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+ "db_id": "CID:6288",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Asparagine",
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+ "Formula": "C4H8N2O3",
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+ "SMILES": "N[C@@H](CC(N)=O)C(O)=O",
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+ "InChIKey": "DCXYFEDJOCDNAF-REOHCLBHSA-N",
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+ "db_id": "CID:6267",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Isoleucine",
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+ "Formula": "C6H13NO2",
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+ "SMILES": "CC[C@H](C)[C@H](N)C(O)=O",
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+ "InChIKey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N",
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+ "db_id": "CID:6306",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Histidine",
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+ "Formula": "C6H9N3O2",
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+ "SMILES": "N[C@@H](CC1=CN=CN1)C(O)=O",
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+ "InChIKey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N",
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+ "db_id": "CID:6274",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Lysine",
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+ "Formula": "C6H14N2O2",
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+ "SMILES": "NCCCC[C@H](N)C(O)=O",
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+ "InChIKey": "KDXKERNSBIXSRK-YFKPBYRVSA-N",
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+ "db_id": "CID:5962",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Serine",
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+ "Formula": "C3H7NO3",
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+ "SMILES": "N[C@@H](CO)C(O)=O",
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+ "InChIKey": "MTCFGRXMJLQNBG-REOHCLBHSA-N",
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+ "db_id": "CID:5951",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Aspartic acid",
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+ "Formula": "C4H7NO4",
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+ "SMILES": "N[C@@H](CC(O)=O)C(O)=O",
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+ "InChIKey": "CKLJMWTZIZZHCS-REOHCLBHSA-N",
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+ "db_id": "CID:5960",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Cystine",
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+ "Formula": "C6H12N2O4S2",
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+ "SMILES": "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O",
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+ "InChIKey": "LEVWYRKDKASIDU-IMJSIDKUSA-N",
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+ "db_id": "CID:67678",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Arginine",
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+ "Formula": "C6H14N4O2",
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+ "SMILES": "N[C@@H](CCCNC(N)=N)C(O)=O",
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+ "InChIKey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N",
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+ "db_id": "CID:6322",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Cysteine",
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+ "Formula": "C3H7NO2S",
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+ "SMILES": "N[C@@H](CS)C(O)=O",
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+ "InChIKey": "XUJNEKJLAYXESH-REOHCLBHSA-N",
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+ "db_id": "CID:5862",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Glutamine",
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+ "Formula": "C5H10N2O3",
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+ "SMILES": "N[C@@H](CCC(N)=O)C(O)=O",
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+ "InChIKey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N",
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+ "db_id": "CID:5961",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Leucine",
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+ "Formula": "C6H13NO2",
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+ "SMILES": "CC(C)C[C@H](N)C(O)=O",
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+ "InChIKey": "ROHFNLRQFUQHCH-YFKPBYRVSA-N",
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+ "db_id": "CID:6106",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Methionine",
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+ "Formula": "C5H11NO2S",
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+ "SMILES": "CSCC[C@H](N)C(O)=O",
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+ "InChIKey": "FFEARJCKVFRZRR-BYPYZUCNSA-N",
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+ "db_id": "CID:6137",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Valine",
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+ "Formula": "C5H11NO2",
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+ "SMILES": "CC(C)[C@H](N)C(O)=O",
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+ "InChIKey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N",
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+ "db_id": "CID:6287",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "L-Tryptophan",
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+ "Formula": "C11H12N2O2",
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+ "SMILES": "N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O",
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+ "InChIKey": "QIVBCDIJIAJPQS-VIFPVBQESA-N",
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+ "db_id": "CID:6305",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "Name": "Glycine",
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+ "Formula": "C2H5NO2",
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+ "SMILES": "NCC(O)=O",
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+ "InChIKey": "QNAYBMKLOCPYGJ-UHFFFAOYSA-N",
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+ "db_id": "CID:750",
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+ "db": "Glycine",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ }
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+ ]
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+ }