rowan-python 2.0.1__tar.gz → 2.0.3__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (44) hide show
  1. {rowan_python-2.0.1 → rowan_python-2.0.3}/PKG-INFO +1 -1
  2. rowan_python-2.0.3/examples/basic_calculation_from_json.py +21 -0
  3. {rowan_python-2.0.1 → rowan_python-2.0.3}/pixi.lock +174 -228
  4. {rowan_python-2.0.1 → rowan_python-2.0.3}/pyproject.toml +2 -2
  5. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/rowan_rdkit/chem_utils.py +20 -20
  6. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/utils.py +3 -3
  7. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/workflow.py +11 -11
  8. rowan_python-2.0.1/examples/basic_calculation_from_json.py +0 -20
  9. {rowan_python-2.0.1 → rowan_python-2.0.3}/.envrc +0 -0
  10. {rowan_python-2.0.1 → rowan_python-2.0.3}/.github/workflows/python-publish.yml +0 -0
  11. {rowan_python-2.0.1 → rowan_python-2.0.3}/.github/workflows/test.yml +0 -0
  12. {rowan_python-2.0.1 → rowan_python-2.0.3}/.gitignore +0 -0
  13. {rowan_python-2.0.1 → rowan_python-2.0.3}/.pre-commit-config.yaml +0 -0
  14. {rowan_python-2.0.1 → rowan_python-2.0.3}/LICENSE +0 -0
  15. {rowan_python-2.0.1 → rowan_python-2.0.3}/README.md +0 -0
  16. {rowan_python-2.0.1 → rowan_python-2.0.3}/docs/images/deciduous-tree-favicon.png +0 -0
  17. {rowan_python-2.0.1 → rowan_python-2.0.3}/docs/index.md +0 -0
  18. {rowan_python-2.0.1 → rowan_python-2.0.3}/docs/rowan_rdkit.md +0 -0
  19. {rowan_python-2.0.1 → rowan_python-2.0.3}/docs/stylesheets/colors.css +0 -0
  20. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/PROTAC_solubility.py +0 -0
  21. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/basic_calculation_with_constraint.py +0 -0
  22. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/basic_calculation_with_solvent.py +0 -0
  23. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/bde.py +0 -0
  24. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/cofolding_screen.py +0 -0
  25. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/conformer_dependent_redox.py +0 -0
  26. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/conformers.py +0 -0
  27. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/data/workflow_example.json +0 -0
  28. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/docking_screen.py +0 -0
  29. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/irc.py +0 -0
  30. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/macropka.py +0 -0
  31. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/multistage_opt.py +0 -0
  32. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/optimization.py +0 -0
  33. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/phenol_pka.py +0 -0
  34. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/pka.py +0 -0
  35. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/protein_cofolding.py +0 -0
  36. {rowan_python-2.0.1 → rowan_python-2.0.3}/examples/scan.py +0 -0
  37. {rowan_python-2.0.1 → rowan_python-2.0.3}/mkdocs.yml +0 -0
  38. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/__init__.py +0 -0
  39. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/constants.py +0 -0
  40. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/folder.py +0 -0
  41. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/protein.py +0 -0
  42. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/py.typed +0 -0
  43. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/rowan_rdkit/__init__.py +0 -0
  44. {rowan_python-2.0.1 → rowan_python-2.0.3}/rowan/user.py +0 -0
{rowan_python-2.0.1 → rowan_python-2.0.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: rowan-python
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- Version: 2.0.1
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+ Version: 2.0.3
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  Summary: Rowan Python Library
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  Project-URL: Homepage, https://github.com/rowansci/rowan-client
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  Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
rowan_python-2.0.3/examples/basic_calculation_from_json.py ADDED
@@ -0,0 +1,21 @@
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+ import json
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+
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+ import rowan
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+
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+ # rowan.api_key = ""
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+
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+ with open("examples/data/workflow_example.json") as f:
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+ workflow_data = json.load(f)
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+
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+ result = (
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+ rowan.submit_workflow(
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+ workflow_type="basic_calculation",
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+ workflow_data=workflow_data,
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+ name="basic calculation from json",
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+ initial_molecule=workflow_data["initial_molecule"],
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+ )
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+ .wait_for_result()
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+ .fetch_latest()
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+ )
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+
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+ print(result)