rowan-python 3.0.1__tar.gz → 3.0.3__tar.gz

{rowan_python-3.0.1 → rowan_python-3.0.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.1
+Version: 3.0.3
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues

{rowan_python-3.0.1 → rowan_python-3.0.3}/docs/index.md

@@ -12,6 +12,7 @@
         - Workflow
         - WorkflowResult
         - WorkflowError
+        - DispatchInfo
         - Message
         - Solvent
         - Mode

rowan_python-3.0.3/examples/estimate_workflow.py

@@ -0,0 +1,33 @@
+"""Compare dispatch info for different property predictions to decide which to submit."""
+
+import rowan
+
+folder = rowan.get_folder("examples")
+smiles = "c1ccc(CC(=O)O)cc1"  # phenylacetic acid
+
+# Create drafts, nothing runs yet
+admet_draft = rowan.submit_admet_workflow(
+    initial_smiles=smiles, name="Estimate Workflow - ADMET", folder=folder, is_draft=True
+)
+solubility_draft = rowan.submit_solubility_workflow(
+    initial_smiles=smiles, name="Estimate Workflow - Solubility", folder=folder, is_draft=True
+)
+membrane_draft = rowan.submit_membrane_permeability_workflow(
+    initial_molecule=smiles,
+    name="Estimate Workflow - Membrane Permeability",
+    folder=folder,
+    is_draft=True,
+)
+
+# Check dispatch info for each
+print("ADMET:", admet_draft.dispatch_info())
+print("Solubility:", solubility_draft.dispatch_info())
+print("Membrane:", membrane_draft.dispatch_info())
+
+# Pick ADMET, clean up the rest
+solubility_draft.delete()
+membrane_draft.delete()
+admet_draft.submit_draft()
+
+result = admet_draft.result()
+print(result)

{rowan_python-3.0.1 → rowan_python-3.0.3}/examples/webhook.py

@@ -10,11 +10,13 @@ secret = rowan.create_webhook_secret()
 # Rotate to a new secret (invalidates the old one)
 # secret = rowan.rotate_webhook_secret()
 
+folder = rowan.get_folder("examples")
 oseltamivir = "C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1"
 
 workflow = rowan.submit_admet_workflow(
     initial_smiles=oseltamivir,
-    name="Oseltamivir ADMET (webhook)",
+    name="Webhook - ADMET",
+    folder=folder,
     webhook_url="https://your-server.com/webhook",
 )
 

{rowan_python-3.0.1 → rowan_python-3.0.3}/pixi.lock

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+- pypi: https://files.pythonhosted.org/packages/6b/8d/93491ff7b79419edc7eabf95cb3b3f7490e2e574b2855c7c7e7394ff933f/mypy-1.20.0-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
   name: mypy
-  version: 1.19.1
-  sha256: 28902ee51f12e0f19e1e16fbe2f8f06b6637f482c459dd393efddd0ec7f82045
+  version: 1.20.0
+  sha256: 7d3243c406773185144527f83be0e0aefc7bf4601b0b2b956665608bf7c98a83
   requires_dist:
   - typing-extensions>=4.6.0
   - mypy-extensions>=1.0.0
-  - pathspec>=0.9.0
+  - pathspec>=1.0.0
   - tomli>=1.1.0 ; python_full_version < '3.11'
-  - librt>=0.6.2 ; platform_python_implementation != 'PyPy'
+  - librt>=0.8.0 ; platform_python_implementation != 'PyPy'
   - psutil>=4.0 ; extra == 'dmypy'
   - setuptools>=50 ; extra == 'mypyc'
   - lxml ; extra == 'reports'
   - pip ; extra == 'install-types'
   - orjson ; extra == 'faster-cache'
-  requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/94/28/52785ab7bfa165f87fcbb61547a93f98bb20e7f82f90f165a1f69bce7b3d/mypy-1.19.1-cp314-cp314-macosx_11_0_arm64.whl
+  - ast-serialize>=0.1.1,<1.0.0 ; extra == 'native-parser'
+  requires_python: '>=3.10'
+- pypi: https://files.pythonhosted.org/packages/7d/c5/5fe9d8a729dd9605064691816243ae6c49fde0bd28f6e5e17f6a24203c43/mypy-1.20.0-cp314-cp314-macosx_11_0_arm64.whl
   name: mypy
-  version: 1.19.1
-  sha256: 804bd67b8054a85447c8954215a906d6eff9cabeabe493fb6334b24f4bfff718
+  version: 1.20.0
+  sha256: 31b5dbb55293c1bd27c0fc813a0d2bb5ceef9d65ac5afa2e58f829dab7921fd5
   requires_dist:
   - typing-extensions>=4.6.0
   - mypy-extensions>=1.0.0
-  - pathspec>=0.9.0
+  - pathspec>=1.0.0
   - tomli>=1.1.0 ; python_full_version < '3.11'
-  - librt>=0.6.2 ; platform_python_implementation != 'PyPy'
+  - librt>=0.8.0 ; platform_python_implementation != 'PyPy'
   - psutil>=4.0 ; extra == 'dmypy'
   - setuptools>=50 ; extra == 'mypyc'
   - lxml ; extra == 'reports'
   - pip ; extra == 'install-types'
   - orjson ; extra == 'faster-cache'
-  requires_python: '>=3.9'
+  - ast-serialize>=0.1.1,<1.0.0 ; extra == 'native-parser'
+  requires_python: '>=3.10'
 - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl
   name: mypy-extensions
   version: 1.1.0
@@ -1192,10 +1194,10 @@ packages:
   sha256: 7236d1e080e4936be2dc3e326cec0af72acf9212a7e1d060210e70a47e253523
   requires_dist:
   - ptyprocess>=0.5
-- pypi: https://files.pythonhosted.org/packages/05/30/5db1236b0d6313f03ebf97f5e17cda9ca060f524b2fcc875149a8360b21c/pillow-12.1.1-cp314-cp314-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/11/8d/d2532ad2a603ca2b93ad9f5135732124e57811d0168155852f37fbce2458/pillow-12.2.0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
   name: pillow
-  version: 12.1.1
-  sha256: f7ed2c6543bad5a7d5530eb9e78c53132f93dfa44a28492db88b41cdab885202
+  version: 12.2.0
+  sha256: 4bfd07bc812fbd20395212969e41931001fd59eb55a60658b0e5710872e95286
   requires_dist:
   - furo ; extra == 'docs'
   - olefile ; extra == 'docs'
@@ -1224,10 +1226,10 @@ packages:
   - trove-classifiers>=2024.10.12 ; extra == 'tests'
   - defusedxml ; extra == 'xmp'
   requires_python: '>=3.10'
-- pypi: https://files.pythonhosted.org/packages/d1/ee/c85a38a9ab92037a75615aba572c85ea51e605265036e00c5b67dfafbfe2/pillow-12.1.1-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/ba/8c/1a9e46228571de18f8e28f16fabdfc20212a5d019f3e3303452b3f0a580d/pillow-12.2.0-cp314-cp314-macosx_11_0_arm64.whl
   name: pillow
-  version: 12.1.1
-  sha256: a37691702ed687799de29a518d63d4682d9016932db66d4e90c345831b02fb4e
+  version: 12.2.0
+  sha256: 80b2da48193b2f33ed0c32c38140f9d3186583ce7d516526d462645fd98660ae
   requires_dist:
   - furo ; extra == 'docs'
   - olefile ; extra == 'docs'
@@ -1486,17 +1488,17 @@ packages:
   requires_dist:
   - pyyaml
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/35/fa/11378b7f7b916b681d4812b868aad8f293d60c6a9f6c2596a9ea85ed0a89/rdkit-2025.9.6-cp314-cp314-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/27/60/41cf00319d2a01946854e634f9a5791b0370c08bffbe4d094b0743213f6c/rdkit-2026.3.1-cp314-cp314-manylinux_2_28_x86_64.whl
   name: rdkit
-  version: 2025.9.6
-  sha256: 8710d903c4a83a6db2f0423f81d031a0a12c6c500d1482268e9ff86f87f5b07c
+  version: 2026.3.1
+  sha256: 53a0718228697c3ebc746386a658258d910b2a47ac75c37408902c3321d69cd2
   requires_dist:
   - numpy
   - pillow
-- pypi: https://files.pythonhosted.org/packages/b0/c9/faa051848450109c83d29c7b1d5871deea4a33aacbb8bacccb7b0e5460b8/rdkit-2025.9.6-cp314-cp314-manylinux_2_28_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/6a/a4/c05a31806eaf366af246903230fe441cef8b7949cc4592656025ac8975e6/rdkit-2026.3.1-cp314-cp314-macosx_11_0_arm64.whl
   name: rdkit
-  version: 2025.9.6
-  sha256: 97fa110972724cb465714395b001518ca4aef0d7f5b42848c26d77127d16aeab
+  version: 2026.3.1
+  sha256: 7c63c1bda78f07ac38b050b9f84c040981c64567678ec3f3213b3296b63af1a0
   requires_dist:
   - numpy
   - pillow
@@ -1542,8 +1544,8 @@ packages:
   requires_python: '>=3.10'
 - pypi: ./
   name: rowan-python
-  version: 3.0.1
-  sha256: 4618208326e2d88dd179d63553305b1328db0fea1bf8ebc36c069d4e2e78124a
+  version: 3.0.3
+  sha256: 015cea3d149853d1d5cd804489a8f29ec98a9abd39784b3be48ffda2e91ccb2b
   requires_dist:
   - httpx
   - stjames>=0.0.174
@@ -1551,15 +1553,15 @@ packages:
   - rdkit
   - nest-asyncio
   requires_python: '>=3.12'
-- pypi: https://files.pythonhosted.org/packages/ca/f2/7a631a8af6d88bcef997eb1bf87cc3da158294c57044aafd3e17030613de/ruff-0.15.8-py3-none-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/ca/25/de55f52ab5535d12e7aaba1de37a84be6179fb20bddcbe71ec091b4a3243/ruff-0.15.9-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.15.8
-  sha256: 6ee3ae5c65a42f273f126686353f2e08ff29927b7b7e203b711514370d500de3
+  version: 0.15.9
+  sha256: eaf05aad70ca5b5a0a4b0e080df3a6b699803916d88f006efd1f5b46302daab8
   requires_python: '>=3.7'
-- pypi: https://files.pythonhosted.org/packages/f8/22/d7f2fabdba4fae9f3b570e5605d5eb4500dcb7b770d3217dca4428484b17/ruff-0.15.8-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/ff/6b/a1548ac378a78332a4c3dcf4a134c2475a36d2a22ddfa272acd574140b50/ruff-0.15.9-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: ruff
-  version: 0.15.8
-  sha256: 0f29b989a55572fb885b77464cf24af05500806ab4edf9a0fd8977f9759d85b1
+  version: 0.15.9
+  sha256: 2b0c7c341f68adb01c488c3b7d4b49aa8ea97409eae6462d860a79cf55f431b6
   requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl
   name: setuptools
@@ -1635,10 +1637,10 @@ packages:
   - pygments ; extra == 'tests'
   - littleutils ; extra == 'tests'
   - cython ; extra == 'tests'
-- pypi: https://files.pythonhosted.org/packages/f0/d3/4d736bae6f7677d4b7bd5761865aaf3fd80371721d38a5c1ce237842eab6/stjames-0.0.174-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/4b/ee/0a6c3ab6fd471d8b948e715994d4036b21c77f24829e313ec48b08c0110e/stjames-0.0.177-py3-none-any.whl
   name: stjames
-  version: 0.0.174
-  sha256: b093056aceaffba866311c0f1be1685b61123cf43524600118ac0e3cc5738056
+  version: 0.0.177
+  sha256: 1693d62344646559cbb8a0679842adf45eae455714f838e801a67c2c8fecd836
   requires_dist:
   - pydantic>=2.4
   - numpy

{rowan_python-3.0.1 → rowan_python-3.0.3}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "3.0.1"
+version = "3.0.3"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.12"

rowan_python-3.0.3/rowan/rowan_rdkit/__init__.py

@@ -0,0 +1,29 @@
+from .chem_utils import (
+    batch_charges,
+    batch_conformers,
+    batch_energy,
+    batch_optimize,
+    batch_pka,
+    batch_tautomers,
+    run_charges,
+    run_conformers,
+    run_energy,
+    run_optimize,
+    run_pka,
+    run_tautomers,
+)
+
+__all__ = [
+    "batch_charges",
+    "batch_conformers",
+    "batch_energy",
+    "batch_optimize",
+    "batch_pka",
+    "batch_tautomers",
+    "run_charges",
+    "run_conformers",
+    "run_energy",
+    "run_optimize",
+    "run_pka",
+    "run_tautomers",
+]

{rowan_python-3.0.1 → rowan_python-3.0.3}/rowan/rowan_rdkit/chem_utils.py

@@ -412,7 +412,7 @@ def run_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the energy in Hartree and the conformer index
     """
     return asyncio.run(_single_energy(mol, method, engine, mode, timeout, name, folder_uuid))
@@ -439,7 +439,7 @@ def batch_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: list of dictionaries with the energy in Hartree and the conformer index
     """
 
@@ -472,7 +472,7 @@ async def _single_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the energy in Hartree and the conformer index
     """
     get_api_key()
@@ -552,7 +552,7 @@ def run_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the optimized conformer(s) and optional list of energies per conformer
     """
     return asyncio.run(
@@ -583,7 +583,7 @@ def batch_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the Method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionaries with optimized conformer(s) and optional list of energies per conformer
     """
 
@@ -619,7 +619,7 @@ async def _single_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the optimized conformer(s) and optional list of energies per conformer
     """
     get_api_key()
@@ -897,7 +897,7 @@ def run_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the charges and the conformer index
     """
     return asyncio.run(_single_charges(mol, method, engine, mode, timeout, name, folder_uuid))
@@ -924,7 +924,7 @@ def batch_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: list of dictionaries with the charges and the conformer index
     """
 
@@ -958,7 +958,7 @@ async def _single_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the charges and the conformer index
     """
     get_api_key()

{rowan_python-3.0.1 → rowan_python-3.0.3}/rowan/user.py

@@ -78,7 +78,7 @@ class User(BaseModel):
     weekly_credits: float | None = None
     credits: float | None = None
     billing_name: str | None = None
-    billing_address: str | None = None
+    billing_address: str | dict | None = None
     credit_balance_warning: float | None = None
     organization: Organization | None = None
     organization_role: OrganizationRole | None = None

{rowan_python-3.0.1 → rowan_python-3.0.3}/rowan/workflows/__init__.py

@@ -23,6 +23,7 @@ from .analogue_docking import (
 )
 from .base import (
     RESULT_REGISTRY,
+    DispatchInfo,
     Solvent,
     Workflow,
     WorkflowError,