rowan-python 2.0.0__py3-none-any.whl → 2.0.1__py3-none-any.whl

rowan/__init__.py

@@ -1,10 +1,8 @@
 # ruff: noqa
-
-from . import utils
-
 from . import constants
 
 from .folder import *
 from .workflow import *
 from .protein import *
 from .user import *
+from .utils import *

rowan/workflow.py

@@ -68,7 +68,7 @@ class Workflow(BaseModel):
         """
         Loads workflow data from the database and updates the current instance.
 
-        :param in_place: Whether to update the current instance in-place. 
+        :param in_place: Whether to update the current instance in-place.
         :return: The updated instance (self).
         :raises HTTPError: If the API request fails.
         """
@@ -217,7 +217,7 @@ class Workflow(BaseModel):
 
 
 def submit_workflow(
-    workflow_type: str,
+    workflow_type: stjames.WORKFLOW_NAME,
     workflow_data: dict[str, Any] | None = None,
     initial_molecule: dict[str, Any] | StJamesMolecule | RdkitMol | None = None,
     initial_smiles: str | None = None,
@@ -241,6 +241,11 @@ def submit_workflow(
     :raises ValueError: If neither `initial_smiles` nor a valid `initial_molecule` is provided.
     :raises HTTPError: If the API request fails.
     """
+    if workflow_type not in stjames.WORKFLOW_MAPPING:
+        raise ValueError(
+            "Invalid workflow type. Must be one of:\n    " + "\n    ".join(stjames.WORKFLOW_MAPPING)
+        )
+
     data = {
         "name": name,
         "folder_uuid": folder_uuid,
@@ -300,7 +305,7 @@ def list_workflows(
     public: bool | None = None,
     starred: bool | None = None,
     status: int | None = None,
-    workflow_type: str | None = None,
+    workflow_type: stjames.WORKFLOW_NAME | None = None,
     page: int = 0,
     size: int = 10,
 ) -> list[Workflow]:
@@ -828,6 +833,56 @@ def submit_scan_workflow(
         return Workflow(**response.json())
 
 
+def submit_macropka_workflow(
+    initial_smiles: str,
+    min_pH: int = 0,
+    max_pH: int = 14,
+    min_charge: int = -2,
+    max_charge: int = 2,
+    compute_solvation_energy: bool = True,
+    name: str = "Macropka Workflow",
+    folder_uuid: str | None = None,
+    max_credits: int | None = None,
+) -> Workflow:
+    """
+    Submits a macropka workflow to the API.
+
+    :param initial_smiles: The molecule used in the macropka workflow.
+    :param min_pH: The minimum pH to use in the macropka workflow.
+    :param max_pH: The maximum pH to use in the macropka workflow.
+    :param min_charge: The minimum charge to use in the macropka workflow.
+    :param max_charge: The maximum charge to use in the macropka workflow.
+    :param compute_solvation_energy: Whether to compute the solvation energy.
+    :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_data = {
+        "min_pH": min_pH,
+        "max_pH": max_pH,
+        "min_charge": min_charge,
+        "max_charge": max_charge,
+        "compute_solvation_energy": compute_solvation_energy,
+    }
+
+    data = {
+        "name": name,
+        "folder_uuid": folder_uuid,
+        "workflow_type": "macropka",
+        "workflow_data": workflow_data,
+        "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_irc_workflow(
     initial_molecule: dict[str, Any] | StJamesMolecule | RdkitMol | None = None,
     method: stjames.Method | str = "uma_m_omol",

{rowan_python-2.0.0.dist-info → rowan_python-2.0.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.0.0
+Version: 2.0.1
 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-2.0.0.dist-info → rowan_python-2.0.1.dist-info}/RECORD

@@ -1,14 +1,14 @@
-rowan/__init__.py,sha256=KiUTRLxIjUZ__oJLeOzS28SfNPFLe5Y9PBIydjSkZFI,149
+rowan/__init__.py,sha256=KWt0ConmoDkmFZUk1lKO7eXFwRbaVU0oLLnYvOafLVc,148
 rowan/constants.py,sha256=ZZvv3L0b2y3dMGlWGeaRmx40J5tBrpxNxvJgjP1TNjg,37
 rowan/folder.py,sha256=n9WkjHMweQLtVcWUvCttOrmezvUdbFxam_eDEMzLF_A,6791
 rowan/protein.py,sha256=TOCsN50RaYh3Ja4GBxzH6R7qUk-Y9Xv7y1WU3buPFis,7778
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rowan/user.py,sha256=Dl--NPUPATKCs2VmILsW8HnLiunG0Lxr0n6mKuHm21U,3891
 rowan/utils.py,sha256=SyKvrvlgZ2BKZKRKziZdVZvV_Y4Hld77Bris0lerA9o,3296
-rowan/workflow.py,sha256=Iq6ySvOxOJf30gIH9RtQMSRux9wgEVR0ctpMtjjgI8s,37488
+rowan/workflow.py,sha256=2TbNFkd91crmWmUgXfmeD8HD4Yv90GMdfPlKeAzYiDk,39467
 rowan/rowan_rdkit/__init__.py,sha256=EATX2VRzywzKxqkpCUMTf7RNQLkWsfi5VcCNDW6EIiw,503
 rowan/rowan_rdkit/chem_utils.py,sha256=1WAczzwNzIlghgP7eT2l2LhWW4yUpND5XC475q2lXaA,35044
-rowan_python-2.0.0.dist-info/METADATA,sha256=JdaZgAaitRmoHQ0Gl-jR7XyIGdXrw0-ktUNsKCw4ITA,1598
-rowan_python-2.0.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_python-2.0.0.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-rowan_python-2.0.0.dist-info/RECORD,,
+rowan_python-2.0.1.dist-info/METADATA,sha256=fGZm8-J4yLkXIBZPFYvgarnzE3aYpwp-sQEyzZMshtw,1598
+rowan_python-2.0.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_python-2.0.1.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+rowan_python-2.0.1.dist-info/RECORD,,