rowan-python 1.1.7__tar.gz → 1.1.9__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-1.1.7 → rowan_python-1.1.9}/PKG-INFO +4 -3
- {rowan_python-1.1.7 → rowan_python-1.1.9}/README.md +2 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/examples/run.py +4 -5
- {rowan_python-1.1.7 → rowan_python-1.1.9}/pixi.lock +591 -845
- {rowan_python-1.1.7 → rowan_python-1.1.9}/pyproject.toml +2 -4
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/__init__.py +1 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/client.py +2 -7
- rowan_python-1.1.9/rowan/protein.py +63 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/rowan_rdkit/chem_utils.py +6 -25
- rowan_python-1.1.9/rowan/utils.py +157 -0
- rowan_python-1.1.7/rowan/utils.py +0 -54
- {rowan_python-1.1.7 → rowan_python-1.1.9}/.github/workflows/python-publish.yml +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/.gitignore +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/LICENSE +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/calculation.py +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/constants.py +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/folder.py +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/rowan_rdkit/__init__.py +0 -0
- {rowan_python-1.1.7 → rowan_python-1.1.9}/rowan/workflow.py +0 -0
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Metadata-Version: 2.4
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Name: rowan-python
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Version: 1.1.
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Version: 1.1.9
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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
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Author-email: Corin Wagen <corin@rowansci.com>
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License-File: LICENSE
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Requires-Python: >=3.8
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Requires-Dist: cctk
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Requires-Dist: httpx
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Requires-Dist: nest-asyncio
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Requires-Dist: rdkit
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Requires-Dist: setuptools
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Requires-Dist: stjames>=0.0.
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Requires-Dist: stjames>=0.0.62
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Description-Content-Type: text/markdown
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# Rowan Python Library
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[](https://pypi.python.org/pypi/rowan-python)
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[](https://pixi.sh)
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[](https://github.com/charliermarsh/ruff)
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[](https://pypi.python.org/pypi/rowan-python/)
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The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
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[](https://pypi.python.org/pypi/rowan-python)
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[](https://pixi.sh)
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[](https://github.com/charliermarsh/ruff)
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[](https://pypi.python.org/pypi/rowan-python/)
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The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
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import cctk
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import rowan
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import stjames
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rowan.api_key = "rowan-sk..."
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client = rowan.Client()
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# load molecule by
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molecule =
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# load molecule by smiles (stjames can also load in a variety of file formats)
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molecule = stjames.Molecule.from_smiles("C1CCC1") # cyclobutane
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# run calculation remotely and return result
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result =
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result = rowan.compute(
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molecule,
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name="opt cyclobutane",
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method="b97-3c",
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