rowan-python 2.1.8__py3-none-any.whl → 2.1.9__py3-none-any.whl

rowan/protein.py

@@ -114,6 +114,27 @@ class Protein(BaseModel):
             response = client.post(f"/protein/sanitize/{self.uuid}")
             response.raise_for_status()
 
+    def download_pdb_file(self, path: Path | None = None, name: str | None = None) -> None:
+        """
+        Downloads the PDB file for a protein
+
+        :param path: Directory to save the file to (defaults to current directory)
+        :param name: Optional custom name for the file (defaults to protein name)
+        :raises requests.HTTPError: if the request to the API fails
+        """
+        if path is None:
+            path = Path.cwd()
+
+        path.mkdir(parents=True, exist_ok=True)
+
+        with api_client() as client:
+            response = client.get(f"/protein/{self.uuid}/get_pdb_file")
+            response.raise_for_status()
+
+        file_path = path / f"{name or self.name}.pdb"
+        with open(file_path, "wb") as f:
+            f.write(response.content)
+
 
 def retrieve_protein(uuid: str) -> Protein:
     """

rowan/workflow.py

@@ -240,6 +240,35 @@ 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:
+        """
+        Downloads DCD trajectory files for specified replicates
+
+        :param replicates: List of replicate indices to download
+        :param name: Optional custom name for the tar.gz file (defaults to workflow name)
+        :param path: Directory to save the file to (defaults to current directory)
+        :raises ValueError: if workflow is not a pose analysis MD workflow
+        :raises requests.HTTPError: if the request to the API fails
+        """
+        if self.workflow_type != "pose_analysis_md":
+            raise ValueError("This workflow is not a pose analysis molecular dynamics workflow.")
+
+        if path is None:
+            path = Path.cwd()
+
+        path.mkdir(parents=True, exist_ok=True)
+
+        with api_client() as client:
+            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"
+        with open(file_path, "wb") as f:
+            f.write(response.content)
+
 
 def submit_workflow(
     workflow_type: stjames.WORKFLOW_NAME,
@@ -1520,7 +1549,16 @@ def submit_msa_workflow(
     max_credits: int | None = None,
 ) -> Workflow:
     """
-    Submits an MSA workflow to the API.
+    Submits a multiple sequence alignment (MSA) workflow to the API.
+
+    :param initial_protein_sequences: List of protein sequences to align, as ProteinSequence objects
+    sor strings.
+    :param output_formats: List of output formats for the resulting MSA files.
+    :param name: The name to assign to the workflow.
+    :param folder_uuid: UUID of the folder where the workflow will be stored.
+    :param max_credits: The maximum number of credits to use for the workflow.
+    :return: A Workflow object representing the submitted MSA workflow.
+    :raises HTTPError: If the API request fails.
     """
     workflow = stjames.MSAWorkflow(
         initial_protein_sequences=initial_protein_sequences,

{rowan_python-2.1.8.dist-info → rowan_python-2.1.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.8
+Version: 2.1.9
 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-2.1.8.dist-info → rowan_python-2.1.9.dist-info}/RECORD

@@ -2,14 +2,14 @@ rowan/__init__.py,sha256=2rz6dW0l9DzawiFi6S0WSv8XlZq1CoTBKJrsJ1uesvk,171
 rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
 rowan/folder.py,sha256=n9WkjHMweQLtVcWUvCttOrmezvUdbFxam_eDEMzLF_A,6791
 rowan/project.py,sha256=ALPPkMa_cg7w5OkXno1cs6acCofw8AOUYRSeWgr3L0o,3774
-rowan/protein.py,sha256=bMemvLZua_pnTrYOxHFZ4jFlRH9KgpYvtjj5M2__28k,8026
+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=tPvFXYC9O8Qr_9HVGDzYTgW-3MrFcDLGqbGDzlOq5tI,58562
+rowan/workflow.py,sha256=ovhjVUaoI0K-pepk3u_xGnymBOq9cEEUEoyzsFr36Sc,60331
 rowan/rowan_rdkit/__init__.py,sha256=EATX2VRzywzKxqkpCUMTf7RNQLkWsfi5VcCNDW6EIiw,503
 rowan/rowan_rdkit/chem_utils.py,sha256=sKCzul2e0ldVYTBImhTwso7ddNgPKmvS-OmvCEjVJH0,34788
-rowan_python-2.1.8.dist-info/METADATA,sha256=H4imf_mPDAVYyT8l7AYJsC947qE2yfu0labnvuhDdX4,1600
-rowan_python-2.1.8.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-rowan_python-2.1.8.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-2.1.8.dist-info/RECORD,,
+rowan_python-2.1.9.dist-info/METADATA,sha256=Teu23XCt-9sjkXXVcsjC5PID3Pgp5bR-conmLvaPiFE,1600
+rowan_python-2.1.9.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+rowan_python-2.1.9.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-2.1.9.dist-info/RECORD,,