rowan-python 3.2.1__py3-none-any.whl → 3.2.2__py3-none-any.whl

rowan/__init__.py

@@ -67,6 +67,7 @@ from stjames.engine_compatibility import (
     METHOD_ENGINES,
     get_supported_corrections,
 )
+from stjames.pdb import ResidueRef
 from stjames.optimization.band_method import NEBSettings
 from stjames.optimization.interpolation import Interpolation
 from stjames.optimization.string_method import FSMSettings, StringMethodSettings

rowan/project.py

@@ -197,8 +197,15 @@ def default_project() -> Project:
 
     Raises:
         httpx.HTTPStatusError: API request fails
+        ValueError: user has no default project in the API key's organization
     """
     with api_client() as client:
         response = client.get("/user/me/default_project")
         response.raise_for_status()
-        return Project(**response.json())
+        project = response.json()
+    if project is None:
+        raise ValueError(
+            "You have no default project in this organization. "
+            "Set a default project, or pass a folder or project."
+        )
+    return Project(**project)

rowan/workflows/binding_affinity.py

@@ -153,9 +153,15 @@ def submit_binding_affinity_workflow(
         binding_affinity_settings=binding_affinity_settings or SinglePointEnergySettings(),
     )
 
+    workflow_data = workflow.model_dump(serialize_as_any=True, mode="json")
+    if isinstance(workflow.binding_affinity_settings, SinglePointEnergySettings):
+        workflow_data["binding_affinity_settings"]["truncation_radius"] = (
+            workflow.binding_affinity_settings.truncation_radius
+        )
+
     data = {
         "workflow_type": "binding_affinity",
-        "workflow_data": workflow.model_dump(serialize_as_any=True, mode="json"),
+        "workflow_data": workflow_data,
         "name": name,
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,

rowan/workflows/protein_md.py

@@ -149,7 +149,7 @@ def submit_protein_md_workflow(
     binder: Binder | None = None,
     protein_restraint_cutoff: float | None = None,
     protein_restraint_constant: float = 100,
-    analysis_interval_ps: float | None = None,
+    analysis_interval_ps: float | None = 100,
     clustering: KMeansClusteringSettings | GreedyClusteringSettings | None = None,
     validate_forcefield: bool = True,
     name: str = "Protein MD Workflow",
@@ -194,8 +194,8 @@ def submit_protein_md_workflow(
         protein_restraint_cutoff: cutoff distance from the binder past which Cα atoms are
             harmonically restrained, in Å; None disables restraints
         protein_restraint_constant: force constant for Cα backbone restraints, in kcal/mol/Ų
-        analysis_interval_ps: interval at which to compute per-frame SASA and polar SASA, in ps.
-            None disables those analyses
+        analysis_interval_ps: interval at which to compute per-frame SASA and polar SASA
+            (default 100), in ps. None disables those analyses
         clustering: how to cluster trajectory frames. None disables clustering; pass a
             KMeansClusteringSettings (num_clusters) or GreedyClusteringSettings (cutoff_angstrom)
         validate_forcefield: validate the protein forcefield

{rowan_python-3.2.1.dist-info → rowan_python-3.2.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.5
 Name: rowan-python
-Version: 3.2.1
+Version: 3.2.2
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -12,7 +12,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames>=0.0.275
+Requires-Dist: stjames>=0.0.281
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.2.1.dist-info → rowan_python-3.2.2.dist-info}/RECORD

@@ -1,11 +1,11 @@
-rowan/__init__.py,sha256=inUxeeRp1yF7Jwn-_ZRjBBgmaZGlxY-9kmz_a0ejECE,2111
+rowan/__init__.py,sha256=NBswhyW8dInEyeCwizI9zZoxhAEBhnP5i00-ETllcG8,2146
 rowan/api_keys.py,sha256=ms8NAkLreFQcaEUPCf8lSf7T0x2OmrWCAT44N1cgocE,6955
 rowan/calculation.py,sha256=E1dAox4ScE3NHJXiKFZ3Lpmw2h7DKCVzcwRvGZ2H2cQ,3802
 rowan/config.py,sha256=ay6UxKLE9bbTxHFXxDfUXGRVJWJ1T-eS2_L4HF8mb_E,20927
 rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
 rowan/folder.py,sha256=8Gb60oes78G7QTGm0EX-ofkmQEggv5cwseA7dRBIhok,13883
 rowan/molecule.py,sha256=1ueC_M2Yaubkt5eQlONCagShWPnoJfNNXgd0s7sslPM,15826
-rowan/project.py,sha256=N8DdNt7xCYHunIAqTvPmBGkH8thzwmguATo4Thfa13o,5479
+rowan/project.py,sha256=R5uwpzg7GOaGQ_ebCvTysYvkUHE_hHxWAhujp7CBqU0,5770
 rowan/protein.py,sha256=AGHarvWfciSwWXfHnVjdUW47FML7vI4Kk4dYTeFfKAQ,19322
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rowan/types.py,sha256=D0d6MW6MvLMs6UtNgGKlapFGOnPlzqFTk9EAgB9dwks,636
@@ -19,7 +19,7 @@ rowan/workflows/base.py,sha256=DR2k5VFMmv2sa9v4hYU_Fvzf8k2unp5nhPqvOd7NX64,39520
 rowan/workflows/basic_calculation.py,sha256=7o9jxEpDMiong2k3Ke1WCLwaSWZvKY5tqhbixnbQWbo,12945
 rowan/workflows/batch_docking.py,sha256=AtCp2-D_LOVxzSPmQ144zYIz5kft9NeRljELdRDU6vY,4941
 rowan/workflows/bde.py,sha256=4Yw27U2RPsuUDf9tw-7wPbw_4gaUcvDlQP8je7VJktU,7099
-rowan/workflows/binding_affinity.py,sha256=O0fL_oQtMpYlmdaCvHTR7WSNfOENMPAN0OUBxO4640k,6553
+rowan/workflows/binding_affinity.py,sha256=CP5rsWNMhsdLGzLdPBIs89wZDW6sa8YwGEkqep0ls1Q,6821
 rowan/workflows/conformer_search.py,sha256=enx9HbFZVVYgHJP-HUFam63E0qCDq6jjGeXNuBXXlys,16311
 rowan/workflows/constants.py,sha256=iM9-6DyIe0N2ydyq-lRYP7VDufFmMrN5tDjnpUSlxF8,588
 rowan/workflows/covalent_inhibitor_scan.py,sha256=VcZhwW3HRuFuGZNedMPZBWbzuhGvz_B5pNJSIPyi9Kw,6721
@@ -43,7 +43,7 @@ rowan/workflows/pocket_detection.py,sha256=dFeCLB59v5-Izf54blrRzJhwUtBQX2SJyVKT_
 rowan/workflows/pose_analysis_md.py,sha256=ndfGS8oP8oQ3EXe83Wgbx1H8ZFURlm8IJZN34aDpqeE,10599
 rowan/workflows/protein_binder_design.py,sha256=ee3qYGzTzQsca9otnRz9Qjwj1X66LTCKqtTQ5EOzBHk,9181
 rowan/workflows/protein_cofolding.py,sha256=s4bLxlix4kAO_NzS75tc2wiEYqUxpFofxziUnxI2iUY,17422
-rowan/workflows/protein_md.py,sha256=M4lbfEEvyxmhBWfz_Hf3whmNIYuHe3Q3HZzDcq-jYII,12264
+rowan/workflows/protein_md.py,sha256=iDeKW0ONY3ZPKPsjmZVQhbFQbo0vmOp5M8ko2Hfc16U,12277
 rowan/workflows/protein_preparation.py,sha256=8C04rhR4AiGiYJWZ8V06O4kpV443tGihcTk8rnNgscE,5325
 rowan/workflows/rbfe_graph.py,sha256=DBNxtmgw7BNSwOXFLpHDxJtfpheTpDPs8U3SYB2MXdE,8070
 rowan/workflows/redox_potential.py,sha256=0AV2nKTngEFw7VDDpDQvdeBo5u03Aklc2ak4bDWxUz0,5366
@@ -54,7 +54,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=1dYf8UBVMRFELdwHzv3MI0pe1
 rowan/workflows/spin_states.py,sha256=C3hJEY4hccE1fCW4UjI4nIqGZLw9l2C2VKWCLiopSlY,9044
 rowan/workflows/strain.py,sha256=hq0dOlxnN72V4Sohr3qNFbOrjGmV01tc5zcF0HrL2-Y,6372
 rowan/workflows/tautomer_search.py,sha256=o5iFXHfcb6DvvWH7itA05hvWIrzxrc3a_9IDikYftiM,6351
-rowan_python-3.2.1.dist-info/METADATA,sha256=g0STX2NMLAvsvtvLRpJ8gaR6qBV-9SckC_SQzSaJzE0,3934
-rowan_python-3.2.1.dist-info/WHEEL,sha256=W3fkpkm7-wf9vBI5Z-7s0eWkeM-spu78I8Neb98DeEg,87
-rowan_python-3.2.1.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.2.1.dist-info/RECORD,,
+rowan_python-3.2.2.dist-info/METADATA,sha256=xezscvm6Crm8AmqvJ0fXrjTPLcstG5WYq20pkIypqa8,3934
+rowan_python-3.2.2.dist-info/WHEEL,sha256=W3fkpkm7-wf9vBI5Z-7s0eWkeM-spu78I8Neb98DeEg,87
+rowan_python-3.2.2.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.2.2.dist-info/RECORD,,