rowan-python 3.0.3__py3-none-any.whl → 3.0.4__py3-none-any.whl

rowan/workflows/descriptors.py

@@ -5,7 +5,7 @@ from typing import Any
 import stjames
 
 from ..folder import Folder
-from ..types import MoleculeInput
+from ..types import MoleculeInput, SolventInput
 from ..utils import api_client
 from .base import Workflow, WorkflowResult, molecule_to_dict, register_result
 
@@ -18,8 +18,7 @@ class DescriptorsResult(WorkflowResult):
 
     def __repr__(self) -> str:
         d = self.descriptors or {}
-        preview = {k: d[k] for k in list(d.keys())[:5]} if d else {}
-        return f"<DescriptorsResult count={len(d)} preview={preview}>"
+        return f"<DescriptorsResult n={len(d)}>"
 
     @property
     def descriptors(self) -> dict[str, Any] | None:
@@ -29,6 +28,8 @@ class DescriptorsResult(WorkflowResult):
 
 def submit_descriptors_workflow(
     initial_molecule: MoleculeInput,
+    solvent: SolventInput = "water",
+    do_optimization: bool = True,
     name: str = "Descriptors Workflow",
     folder_uuid: str | None = None,
     folder: Folder | None = None,
@@ -40,6 +41,10 @@ def submit_descriptors_workflow(
     Submits a descriptors workflow to the API.
 
     :param initial_molecule: Molecule to calculate the descriptors of.
+    :param solvent: Solvent for COSMO descriptor calculation (e.g. "water").
+        When provided, additional COSMO descriptors are computed.
+    :param do_optimization: Whether to run GFN2-xTB geometry optimization
+        before computing descriptors.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -53,12 +58,20 @@ def submit_descriptors_workflow(
         raise ValueError("Provide either `folder` or `folder_uuid`, not both.")
     if folder:
         folder_uuid = folder.uuid
-    initial_molecule = molecule_to_dict(initial_molecule)
+    mol_dict = molecule_to_dict(initial_molecule)
+
+    workflow_data = {
+        "initial_molecule": mol_dict,
+        "solvent": solvent,
+        "do_optimization": do_optimization,
+    }
+
+    workflow = stjames.DescriptorsWorkflow.model_validate(workflow_data)
 
     data = {
         "workflow_type": "descriptors",
-        "workflow_data": {},
-        "initial_molecule": initial_molecule,
+        "workflow_data": workflow.model_dump(serialize_as_any=True, mode="json"),
+        "initial_molecule": mol_dict,
         "name": name,
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,

{rowan_python-3.0.3.dist-info → rowan_python-3.0.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.3
+Version: 3.0.4
 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-3.0.3.dist-info → rowan_python-3.0.4.dist-info}/RECORD

@@ -21,7 +21,7 @@ rowan/workflows/batch_docking.py,sha256=u_4hH7OeWkIbXqEm4uWTc3p0u9mpnR8EWqWCw7sV
 rowan/workflows/bde.py,sha256=cM8UNBYycwLE5yJeh8DEtX6mW6hghsM6XKEFkbd7Q8g,5551
 rowan/workflows/conformer_search.py,sha256=_uCfGFsUTDyxDc55XTsvMSjs800LyfzBRa4_-9Pjp4g,7690
 rowan/workflows/constants.py,sha256=el8jWE9gnGTLNWn5_n_V0H362vIRneOqgy7BOQ8CScg,575
-rowan/workflows/descriptors.py,sha256=AXdfqOwtMf2gHkO1qyZsCKFmX2QpLXTwTDfm7hnMNxQ,2464
+rowan/workflows/descriptors.py,sha256=rGrNca6kA4SzX5BAOjP6rE91MOLTvCWSYKF_LW2Z0y4,2963
 rowan/workflows/docking.py,sha256=wmE7QJu1uDHBDynTT1XesXXAZtpB6xLjZUKsHOQyCcU,7386
 rowan/workflows/double_ended_ts_search.py,sha256=abBblMkshhbzq5UTwIf-ovNFxY8Ltp2O-bGu_plkI58,7806
 rowan/workflows/electronic_properties.py,sha256=AVVtpIIO82GRETHbemCLI8tqM7QHmr7XrGbrQ_YB5w4,7108
@@ -49,7 +49,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=ovvnhCE4xlkpdhccLHEq7oBJR
 rowan/workflows/spin_states.py,sha256=GZgBJPO6_ds9el4b7wbigIZ5213Z9DwXhokczJ5NDhs,7122
 rowan/workflows/strain.py,sha256=nR3n0Nl7HT7s5fRzIC9aViYN41KoYdteEs6fPgyvu0M,5893
 rowan/workflows/tautomer_search.py,sha256=eJMfmR30rywf0-4K-jnv_iqXxObEuX4zHnqoD4l3JRg,5082
-rowan_python-3.0.3.dist-info/METADATA,sha256=-75hDhIKwDt98GlCIHYLw5-Rlfoc3ffMay2EdStyQUQ,1600
-rowan_python-3.0.3.dist-info/WHEEL,sha256=QccIxa26bgl1E6uMy58deGWi-0aeIkkangHcxk2kWfw,87
-rowan_python-3.0.3.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.0.3.dist-info/RECORD,,
+rowan_python-3.0.4.dist-info/METADATA,sha256=gTSPasVmSPuwqhEpHIYBQAgfse9dZnObJUOtwYGP5-I,1600
+rowan_python-3.0.4.dist-info/WHEEL,sha256=QccIxa26bgl1E6uMy58deGWi-0aeIkkangHcxk2kWfw,87
+rowan_python-3.0.4.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.0.4.dist-info/RECORD,,