rowan-python 2.1.10__py3-none-any.whl → 2.1.12__py3-none-any.whl

rowan/folder.py

@@ -58,7 +58,6 @@ class Folder(BaseModel):
 
         return self
 
-
     def update(
         self,
         name: str | None = None,
@@ -121,6 +120,7 @@ class Folder(BaseModel):
         """
         print_folder_tree(self.uuid, max_depth, show_uuids)
 
+
 def retrieve_folder(uuid: str) -> Folder:
     """
     Retrieves a folder from the API by UUID. Folder UUID can be found in the folder's URL.
@@ -208,6 +208,7 @@ def create_folder(
         folder_data = response.json()
     return Folder(**folder_data)
 
+
 def print_folder_tree(uuid: str, max_depth: int = 10, show_uuids: bool = False) -> None:
     """
     Retrieves a folder tree from the API.

rowan/workflow.py

@@ -43,6 +43,7 @@ class Workflow(BaseModel):
     :var max_credits: The maximum number of credits to use for the workflow.
     :var elapsed: The elapsed time of the workflow.
     :var credits_charged: The number of credits charged for the workflow.
+    :var logfile: The workflow's logfile.
     ...
     """
 
@@ -63,6 +64,7 @@ class Workflow(BaseModel):
     max_credits: int | None = None
     elapsed: float | None = None
     credits_charged: float
+    logfile: str = Field(alias="object_logfile")
 
     class Config:  # noqa: D106
         validate_by_name = True
@@ -240,8 +242,9 @@ class Workflow(BaseModel):
         with open(path / f"{self.name}-msa.tar.gz", "wb") as f:
             f.write(response.content)
 
-    def download_dcd_files(self, replicates: list[int],
-                           name: str | None = None, path: Path | None = None) -> None:
+    def download_dcd_files(
+        self, replicates: list[int], name: str | None = None, path: Path | None = None
+    ) -> None:
         """
         Downloads DCD trajectory files for specified replicates
 
@@ -260,9 +263,7 @@ class Workflow(BaseModel):
         path.mkdir(parents=True, exist_ok=True)
 
         with api_client() as client:
-            response = client.post(
-                f"/trajectory/{self.uuid}/trajectory_dcds", json=replicates
-            )
+            response = client.post(f"/trajectory/{self.uuid}/trajectory_dcds", json=replicates)
             response.raise_for_status()
 
         file_path = path / f"{name or self.name}.tar.gz"
@@ -421,6 +422,7 @@ def retrieve_workflows(uuids: list[str]) -> list[Workflow]:
         response.raise_for_status()
         return [Workflow(**workflow_data) for workflow_data in response.json()]
 
+
 def batch_poll_status(uuids: list[str]) -> list[Workflow]:
     """
     Polls the status of a list of workflows.
@@ -1604,3 +1606,71 @@ def submit_msa_workflow(
         response = client.post("/workflow", json=data)
         response.raise_for_status()
         return Workflow(**response.json())
+
+
+def submit_admet_workflow(
+    initial_smiles: str,
+    name: str = "ADMET Workflow",
+    folder_uuid: str | None = None,
+    max_credits: int | None = None,
+) -> Workflow:
+    """
+    Submits an ADMET workflow to the API.
+
+    :param initial_smiles: The molecule used in the workflow.
+    :param name: The name of the workflow.
+    :param folder_uuid: The UUID of the folder to store the workflow in.
+    :param max_credits: The maximum number of credits to use for the workflow.
+    :return: A Workflow object representing the submitted workflow.
+    :raises requests.HTTPError: if the request to the API fails.
+    """
+
+    workflow = stjames.ADMETWorkflow(initial_smiles=initial_smiles)
+
+    data = {
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "workflow_type": "admet",
+        "workflow_data": workflow.model_dump(),
+        "initial_smiles": initial_smiles,
+        "max_credits": max_credits,
+    }
+
+    with api_client() as client:
+        response = client.post("/workflow", json=data)
+        response.raise_for_status()
+        return Workflow(**response.json())
+
+
+def submit_membrane_permeability_workflow(
+    initial_smiles: str,
+    name: str = "ADMET Workflow",
+    folder_uuid: str | None = None,
+    max_credits: int | None = None,
+) -> Workflow:
+    """
+    Submits a membrane permeability workflow to the API.
+
+    :param initial_smiles: The molecule used in the workflow.
+    :param name: The name of the workflow.
+    :param folder_uuid: The UUID of the folder to store the workflow in.
+    :param max_credits: The maximum number of credits to use for the workflow.
+    :return: A Workflow object representing the submitted workflow.
+    :raises requests.HTTPError: if the request to the API fails.
+    """
+
+    workflow = stjames.MembranePermeabilityWorkflow(initial_smiles=initial_smiles)
+
+    data = {
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "workflow_type": "membrane_permeability",
+        "workflow_data": workflow.model_dump(),
+        "initial_smiles": initial_smiles,
+        "max_credits": max_credits,
+    }
+
+    with api_client() as client:
+        response = client.post("/workflow", json=data)
+        response.raise_for_status()
+        return Workflow(**response.json())

{rowan_python-2.1.10.dist-info → rowan_python-2.1.12.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.10
+Version: 2.1.12
 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>=0.0.128
+Requires-Dist: stjames>=0.0.137
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-2.1.10.dist-info → rowan_python-2.1.12.dist-info}/RECORD

@@ -1,15 +1,15 @@
 rowan/__init__.py,sha256=2rz6dW0l9DzawiFi6S0WSv8XlZq1CoTBKJrsJ1uesvk,171
 rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
-rowan/folder.py,sha256=MF3SU7uG6Hl2SJLFxbPmbhosS-pPEHwbTyummaaRdzM,7509
+rowan/folder.py,sha256=IAda7apRsow_qhausWlAGWKkD9cRvPmt-DkXwqOOM20,7510
 rowan/project.py,sha256=ALPPkMa_cg7w5OkXno1cs6acCofw8AOUYRSeWgr3L0o,3774
 rowan/protein.py,sha256=mFSVCr-08bSikXBUtJtSWzjKcVAuBmTeRckn7JUHYSE,8810
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rowan/user.py,sha256=Dl--NPUPATKCs2VmILsW8HnLiunG0Lxr0n6mKuHm21U,3891
 rowan/utils.py,sha256=64II-cPOe_SFJK302Bm8hP62d_3_CgnTVYCbn3zKT7U,3334
-rowan/workflow.py,sha256=l21KygojLRsM6JI2b0H-hcbOnaFsDZGhbqmLy3sexjA,61360
+rowan/workflow.py,sha256=Y9H1qXCjTd-E-LehtlbpEp5l7a0__TKE7nYqY5XwUI8,63669
 rowan/rowan_rdkit/__init__.py,sha256=EATX2VRzywzKxqkpCUMTf7RNQLkWsfi5VcCNDW6EIiw,503
 rowan/rowan_rdkit/chem_utils.py,sha256=sKCzul2e0ldVYTBImhTwso7ddNgPKmvS-OmvCEjVJH0,34788
-rowan_python-2.1.10.dist-info/METADATA,sha256=8AzU2Im1apsPTrfFyZ3OYfPYaI9V_vwmRjKOfOy6xiI,1601
-rowan_python-2.1.10.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_python-2.1.10.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-2.1.10.dist-info/RECORD,,
+rowan_python-2.1.12.dist-info/METADATA,sha256=IdwxdzM7GqpuqU9lF9_69NKeGldpBq-FOW00C4tZaqg,1601
+rowan_python-2.1.12.dist-info/WHEEL,sha256=WLgqFyCfm_KASv4WHyYy0P3pM_m7J5L9k2skdKLirC8,87
+rowan_python-2.1.12.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-2.1.12.dist-info/RECORD,,

{rowan_python-2.1.10.dist-info → rowan_python-2.1.12.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.27.0
+Generator: hatchling 1.28.0
 Root-Is-Purelib: true
 Tag: py3-none-any