PyPI - rowan-python - Versions diffs - 1.1.10__tar.gz → 1.1.11__tar.gz - Mend

rowan-python 1.1.10tar.gz → 1.1.11tar.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 (28) hide show

{rowan_python-1.1.10 → rowan_python-1.1.11}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 1.1.10
+Version: 1.1.11
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames>=0.0.76
+Requires-Dist: stjames>=0.0.83
 Description-Content-Type: text/markdown
 # Rowan Python Library

{rowan_python-1.1.10 → rowan_python-1.1.11}/examples/optimization.py RENAMED Viewed

@@ -1,7 +1,7 @@
 """
 Run an optimization calculation on a molecule using Rowan.
-See documentation at: https://docs.rowansci.com/science/workflows/bond-dissociation-energy
+See documentation at: https://docs.rowansci.com/science/quantum-chemistry/geometry-optimization
 """
 import json

rowan_python-1.1.11/examples/scan.py ADDED Viewed

@@ -0,0 +1,34 @@
+"""
+Run an scan calculation on a molecule using Rowan.
+See documentation at: https://docs.rowansci.com/science/workflows/scan
+"""
+import json
+from stjames import Molecule
+import rowan
+# rowan.api_key = ""
+# Run calculation remotely
+result = rowan.compute(
+    Molecule.from_smiles("O"),
+    workflow_type="scan",
+    name="Water Angle scan",
+    scan_settings={
+        "type": "angle",
+        "atoms": [2, 1, 3],  # 1-indexed
+        "start": 100,
+        "stop": 110,
+        "num": 5,
+    },
+    calc_settings={
+        "method": "GFN2-xTB",
+        "tasks": ["optimize"],
+    },
+    calc_engine="xtb",
+)
+print(json.dumps(result, indent=4))

{rowan_python-1.1.10 → rowan_python-1.1.11}/pixi.lock RENAMED Viewed

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+  version: 0.0.83
+  sha256: c415ad6d1b76527d58a6f4a11e93e614998f93f99f2b8b41ce94cc57f7a98e95
   requires_dist:
   - pydantic>=2.4
   - numpy
   - requests
   - rdkit
+  - more-itertools
   requires_python: '>=3.11'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h4845f30_101.conda
-  sha256: e0569c9caa68bf476bead1bed3d79650bb080b532c64a4af7d8ca286c08dea4e
-  md5: d453b98d9c83e71da0741bb0ff4d76bc
+- conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd72426e_102.conda
+  sha256: a84ff687119e6d8752346d1d408d5cf360dee0badd487a472aa8ddedfdc219e1
+  md5: a0116df4f4ed05c303811a837d5b39d8
   depends:
-  - libgcc-ng >=12
-  - libzlib >=1.2.13,<2.0.0a0
+  - __glibc >=2.17,<3.0.a0
+  - libgcc >=13
+  - libzlib >=1.3.1,<2.0a0
   arch: x86_64
   platform: linux
   license: TCL
   license_family: BSD
   purls: []
-  size: 3318875
-  timestamp: 1699202167581
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h5083fa2_1.conda
-  sha256: 72457ad031b4c048e5891f3f6cb27a53cb479db68a52d965f796910e71a403a8
-  md5: b50a57ba89c32b62428b71a875291c9b
+  size: 3285204
+  timestamp: 1748387766691
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h892fb3f_2.conda
+  sha256: cb86c522576fa95c6db4c878849af0bccfd3264daf0cc40dd18e7f4a7bfced0e
+  md5: 7362396c170252e7b7b0c8fb37fe9c78
   depends:
-  - libzlib >=1.2.13,<2.0.0a0
+  - __osx >=11.0
+  - libzlib >=1.3.1,<2.0a0
   arch: arm64
   platform: osx
   license: TCL
   license_family: BSD
   purls: []
-  size: 3145523
-  timestamp: 1699202432999
+  size: 3125538
+  timestamp: 1748388189063
 - pypi: https://files.pythonhosted.org/packages/00/c0/8f5d070730d7836adc9c9b6408dec68c6ced86b304a9b26a14df072a6e8c/traitlets-5.14.3-py3-none-any.whl
   name: traitlets
   version: 5.14.3
@@ -1391,11 +1410,11 @@ packages:
   - pytest-mypy-testing ; extra == 'test'
   - pytest>=7.0,<8.2 ; extra == 'test'
   requires_python: '>=3.8'
-- pypi: https://files.pythonhosted.org/packages/8b/54/b1ae86c0973cc6f0210b53d508ca3641fb6d0c56823f288d108bc7ab3cc8/typing_extensions-4.13.2-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/69/e0/552843e0d356fbb5256d21449fa957fa4eff3bbc135a74a691ee70c7c5da/typing_extensions-4.14.0-py3-none-any.whl
   name: typing-extensions
-  version: 4.13.2
-  sha256: a439e7c04b49fec3e5d3e2beaa21755cadbbdc391694e28ccdd36ca4a1408f8c
-  requires_python: '>=3.8'
+  version: 4.14.0
+  sha256: a1514509136dd0b477638fc68d6a91497af5076466ad0fa6c338e44e359944af
+  requires_python: '>=3.9'
 - pypi: https://files.pythonhosted.org/packages/17/69/cd203477f944c353c31bade965f880aa1061fd6bf05ded0726ca845b6ff7/typing_inspection-0.4.1-py3-none-any.whl
   name: typing-inspection
   version: 0.4.1

{rowan_python-1.1.10 → rowan_python-1.1.11}/pyproject.toml RENAMED Viewed

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "1.1.10"
+version = "1.1.11"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.9"
@@ -9,7 +9,7 @@ authors = [
 ]
 dependencies = [
     "httpx",
-    "stjames>=0.0.76",
+    "stjames>=0.0.83",
     "setuptools",
     "rdkit",
     "nest-asyncio",

{rowan_python-1.1.10 → rowan_python-1.1.11}/rowan/__init__.py RENAMED Viewed

@@ -9,3 +9,4 @@ from .folder import Folder
 from .workflow import Workflow
 from .calculation import Calculation
 from .protein import Protein
+from .protein_cofolding import *

rowan_python-1.1.11/rowan/protein_cofolding.py ADDED Viewed

@@ -0,0 +1,36 @@
+from typing import Any
+import stjames
+from .utils import api_client
+def submit_protein_cofolding_workflow(
+        initial_protein_sequences: list[str],
+        initial_smiles_list: list[str] | None = None,
+        ligand_binding_affinity_index: int | None = None,
+        use_msa_server: bool = True,
+        use_potenitals: bool = False,
+        name: str = "Cofolding Workflow",
+        model: str = stjames.CofoldingModel.BOLTZ_2.value,
+        folder_uuid: stjames.UUID | None = None,
+    ) -> dict[str, Any]:
+        workflow_data = {
+            "use_msa_server": use_msa_server,
+            "use_potentials": use_potenitals,
+            "model": model,
+            "ligand_binding_affinity_index": ligand_binding_affinity_index,
+            "initial_smiles_list": initial_smiles_list,
+            "initial_protein_sequences": initial_protein_sequences
+        }
+        data = {
+            "name": name,
+            "folder_uuid": folder_uuid,
+            "workflow_type": "protein_cofolding",
+            "workflow_data": workflow_data,
+        }
+        with api_client() as client:
+            response = client.post("/workflow", json=data)
+            response.raise_for_status()
+            return response.json()

{rowan_python-1.1.10 → rowan_python-1.1.11}/rowan/workflow.py RENAMED Viewed

@@ -30,8 +30,9 @@ class Workflow:
         elif isinstance(initial_molecule, dict):
             data["initial_molecule"] = initial_molecule
         else:
-            raise ValueError("You must provide either `initial_smiles` "
-                             "or a valid `initial_molecule`.")
+            raise ValueError(
+                "You must provide either `initial_smiles` or a valid `initial_molecule`."
+            )
         with api_client() as client:
             response = client.post("/workflow", json=data)
@@ -102,6 +103,7 @@ class Workflow:
         with api_client() as client:
             response = client.delete(f"/workflow/{uuid}")
             response.raise_for_status()
     @classmethod
     def delete_data(cls, uuid: stjames.UUID) -> None:
         with api_client() as client: