rowan-python 2.0.2__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.
- {rowan_python-2.0.2 → rowan_python-2.0.3}/PKG-INFO +1 -1
- {rowan_python-2.0.2 → rowan_python-2.0.3}/pixi.lock +50 -50
- {rowan_python-2.0.2 → rowan_python-2.0.3}/pyproject.toml +2 -2
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/utils.py +3 -3
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/workflow.py +1 -1
- {rowan_python-2.0.2 → rowan_python-2.0.3}/.envrc +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/.github/workflows/python-publish.yml +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/.github/workflows/test.yml +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/.gitignore +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/.pre-commit-config.yaml +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/LICENSE +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/README.md +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/docs/images/deciduous-tree-favicon.png +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/docs/index.md +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/docs/rowan_rdkit.md +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/docs/stylesheets/colors.css +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/PROTAC_solubility.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/basic_calculation_from_json.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/basic_calculation_with_constraint.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/basic_calculation_with_solvent.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/bde.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/cofolding_screen.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/conformer_dependent_redox.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/conformers.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/data/workflow_example.json +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/docking_screen.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/irc.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/macropka.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/multistage_opt.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/optimization.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/phenol_pka.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/pka.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/protein_cofolding.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/examples/scan.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/mkdocs.yml +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/__init__.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/constants.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/folder.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/protein.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/py.typed +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/rowan_rdkit/__init__.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/rowan_rdkit/chem_utils.py +0 -0
- {rowan_python-2.0.2 → rowan_python-2.0.3}/rowan/user.py +0 -0
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sha256: 3d9cab3000e381372c852d88802cc8d55a03c24ed2cdc423a2b81b79aee5d9dd
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- pypi: https://files.pythonhosted.org/packages/
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- pypi: https://files.pythonhosted.org/packages/99/9d/e91f84dfe3866fa648c10512904991ecc326fd0b66578b324ee6ecb8f725/ruff-0.12.8-py3-none-macosx_11_0_arm64.whl
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name: ruff
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version: 0.12.
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sha256:
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version: 0.12.8
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sha256: 2fae54e752a3150f7ee0e09bce2e133caf10ce9d971510a9b925392dc98d2fec
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requires_python: '>=3.7'
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- pypi: https://files.pythonhosted.org/packages/
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+
- pypi: https://files.pythonhosted.org/packages/e8/67/0c3c9179a3ad19791ef1b8f7138aa27d4578c78700551c60d9260b2c660d/ruff-0.12.8-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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name: ruff
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version: 0.12.
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sha256:
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version: 0.12.8
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sha256: 560e0cd641e45591a3e42cb50ef61ce07162b9c233786663fdce2d8557d99818
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requires_python: '>=3.7'
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- pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
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- pypi: https://files.pythonhosted.org/packages/
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+
- pypi: https://files.pythonhosted.org/packages/5b/90/184bc0c808dc643dfd35bd6cca3c7cf0e23cc8a8982fa93fdd9d5d5e7710/stjames-0.0.99-py3-none-any.whl
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name: stjames
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version: 0.0.
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sha256:
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version: 0.0.99
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sha256: 28019a6dd4e4dab576aae7b5eb0b6477539ce79a8e22b02f11af2b1b91c32c4a
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requires_dist:
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@@ -1,6 +1,6 @@
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[project]
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name = "rowan-python"
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version = "2.0.
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+
version = "2.0.3"
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description = "Rowan Python Library"
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exclude = ["scripts", "benchmark", "build", "subrepos/stjames/tests", "subrepos/aimnet2calc", "feature"]
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exclude = ["scripts", "benchmark", "build", "subrepos/stjames/tests", "subrepos/aimnet2calc", "feature", "examples"]
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:return: The API key.
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"""
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if (
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return api_key
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elif hasattr(rowan, "api_key"):
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if hasattr(rowan, "api_key") and rowan.api_key:
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return rowan.api_key
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elif (api_key := os.environ.get("ROWAN_API_KEY")) is not None:
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return api_key
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raise ValueError(
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|
"No API key provided. You can set your API key using 'rowan.api_key = <API-KEY>',"
|
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@@ -52,7 +52,7 @@ class Workflow(BaseModel):
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starred: bool
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public: bool
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workflow_type: str = Field(alias="object_type")
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data: dict[str, Any] = Field(default=
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+
data: dict[str, Any] | None = Field(default=None, alias="object_data")
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email_when_complete: bool
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max_credits: int | None = None
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elapsed: float | None = None
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