rowan-python 2.1.3__py3-none-any.whl → 2.1.4__py3-none-any.whl

rowan/workflow.py

@@ -1,6 +1,6 @@
 import time
 from datetime import datetime
-from typing import Any, Self, TypeAlias
+from typing import Any, Literal, Self, TypeAlias
 
 import stjames
 from pydantic import BaseModel, Field
@@ -493,6 +493,7 @@ def submit_conformer_search_workflow(
 
 def submit_solubility_workflow(
     initial_smiles: str,
+    solubility_method: Literal["fastsolv", "kingfisher", "esol"] = "fastsolv",
     solvents: list[str] | None = None,
     temperatures: list[float] | None = None,
     name: str = "Solubility Workflow",
@@ -502,6 +503,7 @@ def submit_solubility_workflow(
     """
     Submits a solubility workflow to the API.
 
+    :param solubility_method: The name of the desired model for solubility prediction.
     :param initial_smiles: The smiles of the molecule to calculate the solubility of.
     :param solvents: The list of solvents to use for the calculation.
     :param temperatures: The list of temperatures to use for the calculation.
@@ -520,6 +522,7 @@ def submit_solubility_workflow(
 
     workflow = stjames.SolubilityWorkflow(
         initial_smiles=initial_smiles,
+        solubility_method=solubility_method,
         solvents=solvents,
         temperatures=temperatures,
     )
@@ -857,6 +860,7 @@ def submit_macropka_workflow(
     max_pH: int = 14,
     min_charge: int = -2,
     max_charge: int = 2,
+    compute_aqueous_solubility: bool = False,
     compute_solvation_energy: bool = True,
     name: str = "Macropka Workflow",
     folder_uuid: str | None = None,
@@ -870,6 +874,7 @@ def submit_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_aqueous_solubility: Whether to compute the aqueous solubility for each pH.
     :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.
@@ -885,6 +890,7 @@ def submit_macropka_workflow(
         min_charge=min_charge,
         max_charge=max_charge,
         compute_solvation_energy=compute_solvation_energy,
+        compute_aqueous_solubility=compute_aqueous_solubility,
     )
 
     data = {

{rowan_python-2.1.3.dist-info → rowan_python-2.1.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.3
+Version: 2.1.4
 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-2.1.3.dist-info → rowan_python-2.1.4.dist-info}/RECORD

@@ -6,10 +6,10 @@ rowan/protein.py,sha256=bMemvLZua_pnTrYOxHFZ4jFlRH9KgpYvtjj5M2__28k,8026
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rowan/user.py,sha256=Dl--NPUPATKCs2VmILsW8HnLiunG0Lxr0n6mKuHm21U,3891
 rowan/utils.py,sha256=907lV0fEP6BnjOWyisd3Uh8Mk5JuQMOX9QEjGi_mdew,3314
-rowan/workflow.py,sha256=SzdLu68Tldom6KTeDaPQCc9s7GWJTuOpXYvn-lejbMo,40306
+rowan/workflow.py,sha256=uFgI-yTSHW6JY5KulpnGPdM3Xrl0UGYtne9OnDIkzz8,40729
 rowan/rowan_rdkit/__init__.py,sha256=EATX2VRzywzKxqkpCUMTf7RNQLkWsfi5VcCNDW6EIiw,503
 rowan/rowan_rdkit/chem_utils.py,sha256=i7-EmAcmvHYtc9NiZblLY_k2DoQKofAZo5KT2qtkUCI,34775
-rowan_python-2.1.3.dist-info/METADATA,sha256=srhR5GteY8OKS4xX72YXxZqzOuoP6C76UsZi-E4ZIDs,1598
-rowan_python-2.1.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_python-2.1.3.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-2.1.3.dist-info/RECORD,,
+rowan_python-2.1.4.dist-info/METADATA,sha256=PJ8hu2ynkYFAQ1hpyKwE0nlKfmtQcAWCQf61NOIkoPU,1598
+rowan_python-2.1.4.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_python-2.1.4.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-2.1.4.dist-info/RECORD,,