pyCSRML 0.1.1__tar.gz → 0.2__tar.gz

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Files changed (20) hide show
  1. {pycsrml-0.1.1 → pycsrml-0.2}/CHANGELOG.md +5 -1
  2. {pycsrml-0.1.1 → pycsrml-0.2}/PKG-INFO +4 -2
  3. {pycsrml-0.1.1 → pycsrml-0.2}/README.md +2 -0
  4. {pycsrml-0.1.1 → pycsrml-0.2}/pyproject.toml +2 -2
  5. {pycsrml-0.1.1 → pycsrml-0.2}/.gitignore +0 -0
  6. {pycsrml-0.1.1 → pycsrml-0.2}/LICENSE +0 -0
  7. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/__init__.py +0 -0
  8. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/_csrml.py +0 -0
  9. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/convert_xml_to_json.py +0 -0
  10. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/data/TxP_PFAS_v1.0.4.json +0 -0
  11. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/data/TxP_PFAS_v1.0.4.xml +0 -0
  12. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/data/toxprint_V2.0_r711.json +0 -0
  13. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/data/toxprint_V2.0_r711.xml +0 -0
  14. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/embedding.py +0 -0
  15. {pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/fingerprinter.py +0 -0
  16. {pycsrml-0.1.1 → pycsrml-0.2}/tests/__init__.py +0 -0
  17. {pycsrml-0.1.1 → pycsrml-0.2}/tests/_check_tsv_alignment.py +0 -0
  18. {pycsrml-0.1.1 → pycsrml-0.2}/tests/concordance_report.md +0 -0
  19. {pycsrml-0.1.1 → pycsrml-0.2}/tests/test_chemotyper_concordance.py +0 -0
  20. {pycsrml-0.1.1 → pycsrml-0.2}/tests/test_smoke.py +0 -0
{pycsrml-0.1.1 → pycsrml-0.2}/CHANGELOG.md RENAMED
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  All notable changes to this project will be documented in this file.
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+ ## [0.2.0] - 2026-04-03
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+ Updated documentation and preparation for publication.
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  ## [0.1.0] — 2026-03-20
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- Initial public release.
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+ Initial module.
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  ### Added
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  - Parse CSRML XML (ToxPrint v2 and TxP_PFAS v1) to SMARTS
{pycsrml-0.1.1 → pycsrml-0.2}/PKG-INFO RENAMED
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  Metadata-Version: 2.4
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  Name: pyCSRML
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- Version: 0.1.1
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- Summary: Python implementation of CSRML chemotype fingerprints (ToxPrint v2 and TxP_PFAS v1)
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+ Version: 0.2
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+ Summary: Unofficial Python implementation of CSRML chemotype fingerprints (ToxPrint v2 and TxP_PFAS v1).
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  Project-URL: Homepage, https://github.com/LucMiaz/pyCSRML
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  Project-URL: Documentation, https://pycsrml.readthedocs.io
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  Project-URL: Repository, https://github.com/LucMiaz/pyCSRML
@@ -488,7 +488,9 @@ The module was implemented from two fingerprints descriptions:
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  | **ToxPrint v2.0** | 729 | General toxicologically relevant substructures | Yang *et al.* 2015 |
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  | **TxP_PFAS v1.0** | 129 | Per- and polyfluoroalkyl substance (PFAS) chemotypes | Richard *et al.* 2023
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+ ## Disclaimer
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+ This module is not affiliated with the authors of the original CSRML project. Visit [Chemotyper repository](https://github.com/mn-am/chemotyper) if you want to access and use the original CSRML.
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  ## Performance
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{pycsrml-0.1.1 → pycsrml-0.2}/README.md RENAMED
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  | **ToxPrint v2.0** | 729 | General toxicologically relevant substructures | Yang *et al.* 2015 |
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  | **TxP_PFAS v1.0** | 129 | Per- and polyfluoroalkyl substance (PFAS) chemotypes | Richard *et al.* 2023
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+ ## Disclaimer
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+ This module is not affiliated with the authors of the original CSRML project. Visit [Chemotyper repository](https://github.com/mn-am/chemotyper) if you want to access and use the original CSRML.
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  ## Performance
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{pycsrml-0.1.1 → pycsrml-0.2}/pyproject.toml RENAMED
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  # ---------------------------------------------------------------------------
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  [project]
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  name = "pyCSRML"
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- version = "0.1.1"
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- description = "Python implementation of CSRML chemotype fingerprints (ToxPrint v2 and TxP_PFAS v1)"
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+ version = "0.2"
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+ description = "Unofficial Python implementation of CSRML chemotype fingerprints (ToxPrint v2 and TxP_PFAS v1)."
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  readme = "README.md"
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  license = { file = "LICENSE" }
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  requires-python = ">=3.10"
{pycsrml-0.1.1 → pycsrml-0.2}/.gitignore RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/LICENSE RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/__init__.py RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/_csrml.py RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/embedding.py RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/pyCSRML/fingerprinter.py RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/tests/__init__.py RENAMED
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{pycsrml-0.1.1 → pycsrml-0.2}/tests/test_smoke.py RENAMED
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