rowan-python 3.0.6__tar.gz → 3.0.7__tar.gz

{rowan_python-3.0.6 → rowan_python-3.0.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.6
+Version: 3.0.7
 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-3.0.7/examples/pocket_detection.py

@@ -0,0 +1,28 @@
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples")
+
+protein = rowan.create_protein_from_pdb_id(
+    "thymidine phosphorylase", "1OTP", project_uuid=rowan.default_project().uuid
+)
+
+protein.prepare()
+
+workflow = rowan.submit_pocket_detection_workflow(
+    protein=protein,
+    name="Pocket detection on thymidine phosphorylase",
+    folder=folder,
+)
+
+result = workflow.result()
+
+print(f"Detected {len(result.pockets)} pocket(s):")
+for i, pocket in enumerate(result.pockets):
+    print(f"  Pocket {i}: score={pocket.score}, volume={pocket.volume} ų")
+    print(f"    center={pocket.pocket_center}")
+    print(f"    sides={pocket.pocket_sides}")
+    print(f"    residues={pocket.residue_numbers}")
+
+print(f"View workflow privately at: https://labs.rowansci.com/pocket-detection/{workflow.uuid}")

{rowan_python-3.0.6 → rowan_python-3.0.7}/pixi.lock

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@@ -398,19 +398,19 @@ packages:
   purls: []
   size: 124834
   timestamp: 1771350416561
-- conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda
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-  md5: 4492fd26db29495f0ba23f146cd5638d
+- conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.4.22-hbd8a1cb_0.conda
+  sha256: c9dbcc8039a52023660d6d1bbf87594a93dd69c6ac5a2a44323af2c92976728d
+  md5: e18ad67cf881dcadee8b8d9e2f8e5f73
   depends:
   - __unix
   license: ISC
   purls: []
-  size: 147413
-  timestamp: 1772006283803
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+  size: 131039
+  timestamp: 1776865545798
+- pypi: https://files.pythonhosted.org/packages/22/30/7cd8fdcdfbc5b869528b079bfb76dcdf6056b1a2097a662e5e8c04f42965/certifi-2026.4.22-py3-none-any.whl
   name: certifi
-  version: 2026.2.25
-  sha256: 027692e4402ad994f1c42e52a4997a9763c646b73e4096e4d5d6db8af1d6f0fa
+  version: 2026.4.22
+  sha256: 3cb2210c8f88ba2318d29b0388d1023c8492ff72ecdde4ebdaddbb13a31b1c4a
   requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/db/3c/33bac158f8ab7f89b2e59426d5fe2e4f63f7ed25df84c036890172b412b5/cfgv-3.5.0-py2.py3-none-any.whl
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@@ -427,10 +427,10 @@ packages:
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+- pypi: https://files.pythonhosted.org/packages/ae/44/c1221527f6a71a01ec6fbad7fa78f1d50dfa02217385cf0fa3eec7087d59/click-8.3.3-py3-none-any.whl
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-  version: 8.3.2
-  sha256: 1924d2c27c5653561cd2cae4548d1406039cb79b858b747cfea24924bbc1616d
+  version: 8.3.3
+  sha256: a2bf429bb3033c89fa4936ffb35d5cb471e3719e1f3c8a7c3fff0b8314305613
   requires_dist:
   - colorama ; sys_platform == 'win32'
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@@ -475,10 +475,10 @@ packages:
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   - rich ; python_full_version >= '3.11' and extra == 'tests'
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+- pypi: https://files.pythonhosted.org/packages/81/47/dd9a212ef6e343a6857485ffe25bba537304f1913bdbed446a23f7f592e1/filelock-3.29.0-py3-none-any.whl
   name: filelock
-  version: 3.28.0
-  sha256: de9af6712788e7171df1b28b15eba2446c69721433fa427a9bee07b17820a9db
+  version: 3.29.0
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 - pypi: https://files.pythonhosted.org/packages/f7/ec/67fbef5d497f86283db54c22eec6f6140243aae73265799baaaa19cd17fb/ghp_import-2.1.0-py3-none-any.whl
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@@ -553,22 +553,21 @@ packages:
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+- pypi: https://files.pythonhosted.org/packages/94/84/d9273cd09688070a6523c4aee4663a8538721b2b755c4962aafae0011e72/identify-2.6.19-py2.py3-none-any.whl
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-  sha256: 8db9d3c8ea9079db92cafb0ebf97abdc09d52e97f4dcf773a2e694048b7cd737
+  version: 2.6.19
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   requires_dist:
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   requires_python: '>=3.10'
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+- pypi: https://files.pythonhosted.org/packages/5d/13/ad7d7ca3808a898b4612b6fe93cde56b53f3034dcde235acb1f0e1df24c6/idna-3.13-py3-none-any.whl
   name: idna
-  version: '3.11'
-  sha256: 771a87f49d9defaf64091e6e6fe9c18d4833f140bd19464795bc32d966ca37ea
+  version: '3.13'
+  sha256: 892ea0cde124a99ce773decba204c5552b69c3c67ffd5f232eb7696135bc8bb3
   requires_dist:
   - ruff>=0.6.2 ; extra == 'all'
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-  - flake8>=7.1.1 ; extra == 'all'
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@@ -1039,12 +1038,13 @@ packages:
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+- pypi: https://files.pythonhosted.org/packages/19/65/0cd9285ab010ee8214c83d67c6b49417c40d86ce46f1aa109457b5a9b8d7/mypy-1.20.2-cp314-cp314-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl
   name: mypy
-  version: 1.20.1
-  sha256: 752507dd481e958b2c08fc966d3806c962af5a9433b5bf8f3bdd7175c20e34fe
+  version: 1.20.2
+  sha256: 5a65aa591af023864fd08a97da9974e919452cfe19cb146c8a5dc692626445dc
   requires_dist:
-  - typing-extensions>=4.6.0
+  - typing-extensions>=4.6.0 ; python_full_version < '3.15'
+  - typing-extensions>=4.14.0 ; python_full_version >= '3.15'
   - mypy-extensions>=1.0.0
   - pathspec>=1.0.0
   - tomli>=1.1.0 ; python_full_version < '3.11'
@@ -1056,12 +1056,13 @@ packages:
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   - ast-serialize>=0.1.1,<1.0.0 ; extra == 'native-parser'
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+- pypi: https://files.pythonhosted.org/packages/3a/63/d2c2ff4fa66bc49477d32dfa26e8a167ba803ea6a69c5efb416036909d30/mypy-1.20.2-cp314-cp314-macosx_11_0_arm64.whl
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-  version: 1.20.1
-  sha256: 2c3f6221a76f34d5100c6d35b3ef6b947054123c3f8d6938a4ba00b1308aa572
+  version: 1.20.2
+  sha256: e73c07f23009962885c197ccb9b41356a30cc0e5a1d0c2ea8fd8fb1362d7f924
   requires_dist:
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+  - typing-extensions>=4.6.0 ; python_full_version < '3.15'
+  - typing-extensions>=4.14.0 ; python_full_version >= '3.15'
   - mypy-extensions>=1.0.0
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   - tomli>=1.1.0 ; python_full_version < '3.11'
@@ -1164,16 +1165,14 @@ packages:
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-  version: 1.0.4
-  sha256: fb6ae2fd4e7c921a165808a552060e722767cfa526f99ca5156ed2ce45a5c723
+  version: 1.1.0
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   requires_dist:
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   - typing-extensions>=4 ; extra == 'optional'
   - google-re2>=1.1 ; extra == 're2'
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-  - typing-extensions>=4.15 ; extra == 'tests'
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 - pypi: https://files.pythonhosted.org/packages/9e/c3/059298687310d527a58bb01f3b1965787ee3b40dce76752eda8b44e9a2c5/pexpect-4.9.0-py2.py3-none-any.whl
   name: pexpect
@@ -1261,10 +1260,10 @@ packages:
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   - coverage ; extra == 'testing'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/5d/19/fd3ef348460c80af7bb4669ea7926651d1f95c23ff2df18b9d24bab4f3fa/pre_commit-4.5.1-py2.py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/80/6e/4b28b62ecb6aae56769c34a8ff1d661473ec1e9519e2d5f8b2c150086b26/pre_commit-4.6.0-py2.py3-none-any.whl
   name: pre-commit
-  version: 4.5.1
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+  version: 4.6.0
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@@ -1289,29 +1288,29 @@ packages:
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+- pypi: https://files.pythonhosted.org/packages/f3/0a/fd7d723f8f8153418fb40cf9c940e82004fce7e987026b08a68a36dd3fe7/pydantic-2.13.3-py3-none-any.whl
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-  version: 2.13.1
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+  version: 2.13.3
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   requires_dist:
   - annotated-types>=0.6.0
-  - pydantic-core==2.46.1
+  - pydantic-core==2.46.3
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   - email-validator>=2.0.0 ; extra == 'email'
   - tzdata ; python_full_version >= '3.9' and sys_platform == 'win32' and extra == 'timezone'
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+- pypi: https://files.pythonhosted.org/packages/24/35/e4066358a22e3e99519db370494c7528f5a2aa1367370e80e27e20283543/pydantic_core-2.46.3-cp314-cp314-macosx_11_0_arm64.whl
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-  version: 2.46.1
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+  version: 2.46.3
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+- pypi: https://files.pythonhosted.org/packages/fd/86/ef96a4c6e79e7a2d0410826a68fbc0eccc0fd44aa733be199d5fcac3bb87/pydantic_core-2.46.3-cp314-cp314-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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-  version: 2.46.1
-  sha256: 0e749679ca9f8a9d0bff95fb7f6b57bb53f2207fa42ffcc1ec86de7e0029ab89
+  version: 2.46.3
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   requires_dist:
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@@ -1531,8 +1530,8 @@ packages:
   requires_python: '>=3.10'
 - pypi: ./
   name: rowan-python
-  version: 3.0.6
-  sha256: 511acf0d60990b7bf5a6ca9567cd6417cc18dd5e2b2cce084394de59e5327a08
+  version: 3.0.7
+  sha256: 2232580b732f4d9fc95809aef5ab942d5cb0b4768cb92807cdb2d4102bfa8b28
   requires_dist:
   - httpx
   - stjames>=0.0.174
@@ -1540,15 +1539,15 @@ packages:
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   - nest-asyncio
   requires_python: '>=3.12'
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+- pypi: https://files.pythonhosted.org/packages/03/71/850b1d6ffa9564fbb6740429bad53df1094082fe515c8c1e74b6d8d05f18/ruff-0.15.11-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.15.10
-  sha256: 51cb8cc943e891ba99989dd92d61e29b1d231e14811db9be6440ecf25d5c1609
+  version: 0.15.11
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   requires_python: '>=3.7'
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   name: ruff
-  version: 0.15.10
-  sha256: 93cc06a19e5155b4441dd72808fdf84290d84ad8a39ca3b0f994363ade4cebb1
+  version: 0.15.11
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   requires_python: '>=3.7'
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   name: setuptools

{rowan_python-3.0.6 → rowan_python-3.0.7}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "3.0.6"
+version = "3.0.7"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.12"

{rowan_python-3.0.6 → rowan_python-3.0.7}/rowan/workflows/__init__.py

@@ -84,6 +84,7 @@ from .multistage_optimization import (
 )
 from .nmr import NMRPeak, NMRResult, submit_nmr_workflow
 from .pka import pKaMicrostate, pKaResult, submit_pka_workflow
+from .pocket_detection import Pocket, PocketDetectionResult, submit_pocket_detection_workflow
 from .pose_analysis_md import PoseAnalysisMDResult, submit_pose_analysis_md_workflow
 from .protein_binder_design import (
     ProteinBinder,

{rowan_python-3.0.6 → rowan_python-3.0.7}/rowan/workflows/electronic_properties.py

@@ -3,6 +3,7 @@
 from dataclasses import dataclass
 
 import stjames
+from stjames import ENGINE_METHODS, Engine, Method
 
 from ..folder import Folder
 from ..types import MoleculeInput
@@ -155,6 +156,7 @@ def submit_electronic_properties_workflow(
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
     :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
+    :raises ValueError: If the method is not supported by the psi4 engine.
     :raises requests.HTTPError: if the request to the API fails.
     """
     if folder and folder_uuid:
@@ -164,7 +166,15 @@ def submit_electronic_properties_workflow(
     initial_molecule = molecule_to_dict(initial_molecule)
 
     if isinstance(method, str):
-        method = stjames.Method(method)
+        method = Method(method)
+
+    supported_methods = ENGINE_METHODS[Engine.PSI4]
+    if method not in supported_methods:
+        supported_names = sorted(m.value for m in supported_methods)
+        raise ValueError(
+            f"Method '{method.value}' is not supported by the psi4 engine. "
+            f"Supported methods: {', '.join(supported_names)}"
+        )
 
     settings = stjames.Settings(method=method, basis_set=basis_set)
 

{rowan_python-3.0.6 → rowan_python-3.0.7}/rowan/workflows/pka.py

@@ -188,7 +188,16 @@ def submit_pka_workflow(
     if method in _PKA_WATER_ONLY_METHODS and solvent != "water":
         raise ValueError(f"{method} only supports water as solvent.")
 
-    protonate_elements = protonate_elements or [7]
+    if method == "chemprop_nevolianis2025" and protonate_elements:
+        raise ValueError(
+            "chemprop_nevolianis2025 was only trained on deprotonation data; "
+            "protonation is disabled. Leave `protonate_elements` unset or pass []."
+        )
+
+    if method == "chemprop_nevolianis2025":
+        protonate_elements = []
+    else:
+        protonate_elements = protonate_elements or [7]
     deprotonate_elements = deprotonate_elements or [7, 8, 16]
 
     workflow = stjames.pKaWorkflow(