rowan-python 3.0.1__py3-none-any.whl → 3.0.3__py3-none-any.whl

rowan/rowan_rdkit/__init__.py

@@ -12,3 +12,18 @@ from .chem_utils import (
     run_pka,
     run_tautomers,
 )
+
+__all__ = [
+    "batch_charges",
+    "batch_conformers",
+    "batch_energy",
+    "batch_optimize",
+    "batch_pka",
+    "batch_tautomers",
+    "run_charges",
+    "run_conformers",
+    "run_energy",
+    "run_optimize",
+    "run_pka",
+    "run_tautomers",
+]

rowan/rowan_rdkit/chem_utils.py

@@ -412,7 +412,7 @@ def run_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the energy in Hartree and the conformer index
     """
     return asyncio.run(_single_energy(mol, method, engine, mode, timeout, name, folder_uuid))
@@ -439,7 +439,7 @@ def batch_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: list of dictionaries with the energy in Hartree and the conformer index
     """
 
@@ -472,7 +472,7 @@ async def _single_energy(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the energy in Hartree and the conformer index
     """
     get_api_key()
@@ -552,7 +552,7 @@ def run_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the optimized conformer(s) and optional list of energies per conformer
     """
     return asyncio.run(
@@ -583,7 +583,7 @@ def batch_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the Method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionaries with optimized conformer(s) and optional list of energies per conformer
     """
 
@@ -619,7 +619,7 @@ async def _single_optimize(
     :param timeout: time in seconds before the Workflow times out
     :param name: name for the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the optimized conformer(s) and optional list of energies per conformer
     """
     get_api_key()
@@ -897,7 +897,7 @@ def run_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the charges and the conformer index
     """
     return asyncio.run(_single_charges(mol, method, engine, mode, timeout, name, folder_uuid))
@@ -924,7 +924,7 @@ def batch_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: list of dictionaries with the charges and the conformer index
     """
 
@@ -958,7 +958,7 @@ async def _single_charges(
     :param timeout: timeout in seconds
     :param name: name of the job
     :param folder_uuid: folder UUID
-    :raises: MethodTooSlowError if the method is invalid
+    :raises MethodTooSlowError: if the method is invalid
     :returns: dictionary with the charges and the conformer index
     """
     get_api_key()

rowan/user.py

@@ -78,7 +78,7 @@ class User(BaseModel):
     weekly_credits: float | None = None
     credits: float | None = None
     billing_name: str | None = None
-    billing_address: str | None = None
+    billing_address: str | dict | None = None
     credit_balance_warning: float | None = None
     organization: Organization | None = None
     organization_role: OrganizationRole | None = None

rowan/workflows/__init__.py

@@ -23,6 +23,7 @@ from .analogue_docking import (
 )
 from .base import (
     RESULT_REGISTRY,
+    DispatchInfo,
     Solvent,
     Workflow,
     WorkflowError,

rowan/workflows/admet.py

@@ -32,6 +32,7 @@ def submit_admet_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an ADMET workflow to predict drug-likeness properties.
@@ -45,6 +46,7 @@ def submit_admet_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If the molecule has no SMILES associated with it.
     :raises requests.HTTPError: if the request to the API fails.
@@ -64,6 +66,7 @@ def submit_admet_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/analogue_docking.py

@@ -167,6 +167,7 @@ def submit_analogue_docking_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an analogue-docking workflow to the API.
@@ -182,6 +183,7 @@ def submit_analogue_docking_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted analogue-docking workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -215,6 +217,7 @@ def submit_analogue_docking_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/base.py

@@ -49,6 +49,20 @@ def parse_messages(raw_messages: list[stjames.Message] | None) -> list[Message]:
     return [Message(title=m.title, body=m.body, type=m.type) for m in raw_messages]
 
 
+@dataclass(frozen=True, slots=True)
+class DispatchInfo:
+    """Estimated dispatch information for a workflow.
+
+    :param to_be_dispatched: whether workflow will be queued (vs starting immediately).
+    :param compute_hardware: hardware type (CPU, H200, A100, etc.).
+    :param estimated_runtime_minutes: estimated runtime in minutes, or None if unknown.
+    """
+
+    to_be_dispatched: bool | None
+    compute_hardware: str | None
+    estimated_runtime_minutes: float | None
+
+
 class WorkflowError(Exception):
     """Raised when a workflow fails or is stopped."""
 
@@ -312,6 +326,11 @@ Workflow:  {self.name}
         :returns: WorkflowResult subclass with typed access to results.
         :raises WorkflowError: If the workflow failed or was stopped.
         """
+        if self.status == stjames.Status.DRAFT:
+            raise WorkflowError(
+                f"Cannot get result of draft workflow '{self.name}'. Call submit_draft() first."
+            )
+
         if wait:
             while not self.done():
                 time.sleep(poll_interval)
@@ -411,6 +430,50 @@ Workflow:  {self.name}
             response = client.delete(f"/workflow/{self.uuid}/delete_workflow_data")
             response.raise_for_status()
 
+    def dispatch_info(self) -> DispatchInfo:
+        """Fetch estimated dispatch information for this workflow.
+
+        :returns: estimated time, hardware, and queue info.
+        :raises HTTPError: if the API request fails.
+        """
+        if self.data is None:
+            self.fetch_latest(in_place=True)
+        payload = {"workflow_type": self.workflow_type, "workflow_data": self.data}
+        with api_client() as client:
+            response = client.post("/workflow/dispatch_information", json=payload)
+            response.raise_for_status()
+        raw = response.json()
+        time_est = raw.get("time_estimate_min")
+        if isinstance(time_est, dict):
+            time_est = time_est.get("average")
+        info = DispatchInfo(
+            to_be_dispatched=raw.get("to_be_dispatched"),
+            compute_hardware=raw.get("compute_hardware"),
+            estimated_runtime_minutes=time_est,
+        )
+        if info.estimated_runtime_minutes is None:
+            logger.info(
+                "Runtime estimation not available for workflow type '%s'.",
+                self.workflow_type,
+            )
+        return info
+
+    def submit_draft(self) -> Self:
+        """Submit a draft workflow for execution.
+
+        :returns: updated workflow instance.
+        :raises WorkflowError: if workflow is not in DRAFT status.
+        :raises HTTPError: if the API request fails.
+        """
+        if self.status != stjames.Status.DRAFT:
+            raise WorkflowError(
+                f"Cannot submit draft: workflow status is {self.status.name}, not DRAFT"
+            )
+        with api_client() as client:
+            response = client.post(f"/workflow/{self.uuid}/submit_draft")
+            response.raise_for_status()
+        return self.fetch_latest(in_place=True)
+
     def download_msa_files(
         self, msa_format: stjames.MSAFormat, path: Path | str | None = None
     ) -> None:
@@ -552,6 +615,7 @@ def submit_workflow(
     folder_uuid: str | Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a workflow to the API.
@@ -564,6 +628,7 @@ def submit_workflow(
     :param folder_uuid: UUID of the folder to store the workflow in, or a Folder object.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If neither `initial_smiles` nor a valid `initial_molecule` is provided.
     :raises HTTPError: If the API request fails.
@@ -582,6 +647,7 @@ def submit_workflow(
         "workflow_data": workflow_data,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     if initial_smiles is not None:

rowan/workflows/basic_calculation.py

@@ -165,6 +165,7 @@ def submit_basic_calculation_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submit a basic-calculation workflow to the API.
@@ -189,6 +190,7 @@ def submit_basic_calculation_workflow(
     :param folder: Folder to place the workflow in.
     :param max_credits: Maximum credits to use.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Submitted workflow.
     :raises requests.HTTPError: if the API request fails.
     :raises ValueError: if preset is combined with method/engine/basis_set/corrections.
@@ -255,6 +257,7 @@ def submit_basic_calculation_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/batch_docking.py

@@ -45,6 +45,7 @@ def submit_batch_docking_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a batch-docking workflow to the API.
@@ -60,6 +61,7 @@ def submit_batch_docking_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -88,6 +90,7 @@ def submit_batch_docking_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/bde.py

@@ -65,6 +65,7 @@ def submit_bde_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Bond-Dissociation Energy (BDE) workflow to the API.
@@ -79,6 +80,7 @@ def submit_bde_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -104,6 +106,7 @@ def submit_bde_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/conformer_search.py

@@ -125,6 +125,7 @@ def submit_conformer_search_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a conformer-search workflow to the API.
@@ -145,6 +146,7 @@ def submit_conformer_search_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -194,6 +196,7 @@ def submit_conformer_search_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/descriptors.py

@@ -34,6 +34,7 @@ def submit_descriptors_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a descriptors workflow to the API.
@@ -44,6 +45,7 @@ def submit_descriptors_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -61,6 +63,7 @@ def submit_descriptors_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/docking.py

@@ -145,6 +145,7 @@ def submit_docking_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a docking workflow to the API.
@@ -163,6 +164,7 @@ def submit_docking_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted docking workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -199,6 +201,7 @@ def submit_docking_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/double_ended_ts_search.py

@@ -153,6 +153,7 @@ def submit_double_ended_ts_search_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a double-ended transition state search workflow to the API.
@@ -168,6 +169,7 @@ def submit_double_ended_ts_search_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     """
     if folder and folder_uuid:
@@ -194,6 +196,7 @@ def submit_double_ended_ts_search_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/electronic_properties.py

@@ -135,6 +135,7 @@ def submit_electronic_properties_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an electronic-properties workflow to the API.
@@ -152,6 +153,7 @@ def submit_electronic_properties_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -183,6 +185,7 @@ def submit_electronic_properties_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/fukui.py

@@ -49,6 +49,7 @@ def submit_fukui_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Fukui workflow to the API.
@@ -71,6 +72,7 @@ def submit_fukui_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If the solvent model is incompatible with the chosen method.
     :raises requests.HTTPError: if the request to the API fails.
@@ -114,6 +116,7 @@ def submit_fukui_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/hydrogen_bond_donor_acceptor_strength.py

@@ -92,6 +92,7 @@ def submit_hydrogen_bond_donor_acceptor_strength_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a hydrogen-bond donor/acceptor-strength workflow to the API.
@@ -104,6 +105,7 @@ def submit_hydrogen_bond_donor_acceptor_strength_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -127,6 +129,7 @@ def submit_hydrogen_bond_donor_acceptor_strength_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/interaction_energy_decomposition.py

@@ -94,6 +94,7 @@ def submit_interaction_energy_decomposition_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an interaction energy decomposition (SAPT0) workflow to the API.
@@ -111,6 +112,7 @@ def submit_interaction_energy_decomposition_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If both folder and folder_uuid are provided, or if fragment 1
         contains atoms covalently bonded to atoms outside fragment 1.
@@ -144,6 +146,7 @@ def submit_interaction_energy_decomposition_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/ion_mobility.py

@@ -51,6 +51,7 @@ def submit_ion_mobility_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an ion-mobility workflow to the API.
@@ -66,6 +67,7 @@ def submit_ion_mobility_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -91,6 +93,7 @@ def submit_ion_mobility_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/irc.py

@@ -145,6 +145,7 @@ def submit_irc_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.
@@ -160,6 +161,7 @@ def submit_irc_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted IRC workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -195,6 +197,7 @@ def submit_irc_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/macropka.py

@@ -111,6 +111,7 @@ def submit_macropka_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a macropKa workflow to the API.
@@ -130,6 +131,7 @@ def submit_macropka_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If the molecule has no SMILES associated with it.
     :raises requests.HTTPError: if the request to the API fails.
@@ -157,6 +159,7 @@ def submit_macropka_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/membrane_permeability.py

@@ -70,6 +70,7 @@ def submit_membrane_permeability_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a membrane-permeability workflow to the API.
@@ -81,6 +82,7 @@ def submit_membrane_permeability_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -94,6 +96,7 @@ def submit_membrane_permeability_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     match method:

rowan/workflows/msa.py

@@ -78,6 +78,7 @@ def submit_msa_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Multiple Sequence Alignment (MSA) workflow to the API.
@@ -90,6 +91,7 @@ def submit_msa_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted MSA workflow.
     :raises HTTPError: If the API request fails.
     """
@@ -127,6 +129,7 @@ def submit_msa_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/multistage_optimization.py

@@ -126,6 +126,7 @@ def submit_multistage_optimization_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a multistage-optimization workflow to the API.
@@ -141,6 +142,7 @@ def submit_multistage_optimization_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -167,6 +169,7 @@ def submit_multistage_optimization_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/nmr.py

@@ -106,6 +106,7 @@ def submit_nmr_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Nuclear Magnetic Resonance (NMR) prediction workflow to the API.
@@ -119,6 +120,7 @@ def submit_nmr_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -146,6 +148,7 @@ def submit_nmr_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/pka.py

@@ -128,6 +128,7 @@ def submit_pka_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a pKa workflow to the API.
@@ -145,6 +146,7 @@ def submit_pka_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If method and input type don't match.
     :raises requests.HTTPError: if the request to the API fails.
@@ -195,6 +197,7 @@ def submit_pka_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/pose_analysis_md.py

@@ -165,6 +165,7 @@ def submit_pose_analysis_md_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Pose-Analysis Molecular Dynamics (MD) workflow to the API.
@@ -195,6 +196,7 @@ def submit_pose_analysis_md_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -236,6 +238,7 @@ def submit_pose_analysis_md_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/protein_binder_design.py

@@ -148,6 +148,7 @@ def submit_protein_binder_design_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a protein-binder-design workflow to the API.
@@ -165,6 +166,7 @@ def submit_protein_binder_design_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If protocol is not a valid BinderProtocol.
     :raises requests.HTTPError: if the request to the API fails.
@@ -196,6 +198,7 @@ def submit_protein_binder_design_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/protein_cofolding.py

@@ -252,6 +252,7 @@ def submit_protein_cofolding_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a protein-cofolding workflow to the API.
@@ -276,6 +277,7 @@ def submit_protein_cofolding_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If no protein, DNA, or RNA sequences are provided.
     :raises requests.HTTPError: if the request to the API fails.
@@ -317,6 +319,7 @@ def submit_protein_cofolding_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/protein_md.py

@@ -112,6 +112,7 @@ def submit_protein_md_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a Protein Molecular Dynamics (MD) workflow to the API.
@@ -138,6 +139,7 @@ def submit_protein_md_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -174,6 +176,7 @@ def submit_protein_md_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/rbfe_graph.py

@@ -98,6 +98,7 @@ def submit_relative_binding_free_energy_graph_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits an RBFE graph construction workflow to the API.
@@ -117,6 +118,7 @@ def submit_relative_binding_free_energy_graph_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If both folder and folder_uuid are provided.
     :raises requests.HTTPError: if the request to the API fails.
@@ -144,6 +146,7 @@ def submit_relative_binding_free_energy_graph_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/redox_potential.py

@@ -98,6 +98,7 @@ def submit_redox_potential_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a redox-potential workflow to the API.
@@ -111,6 +112,7 @@ def submit_redox_potential_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -135,6 +137,7 @@ def submit_redox_potential_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/relative_binding_free_energy_perturbation.py

@@ -217,6 +217,7 @@ def submit_relative_binding_free_energy_perturbation_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a relative binding free energy perturbation (RBFE) workflow to the API.
@@ -257,6 +258,7 @@ def submit_relative_binding_free_energy_perturbation_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If graph_result has no graph or both folder and folder_uuid are provided.
     :raises requests.HTTPError: if the request to the API fails.
@@ -314,6 +316,7 @@ def submit_relative_binding_free_energy_perturbation_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/scan.py

@@ -101,6 +101,7 @@ def submit_scan_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a scan workflow to the API.
@@ -115,6 +116,7 @@ def submit_scan_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: if the request to the API fails.
     """
@@ -151,6 +153,7 @@ def submit_scan_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/solubility.py

@@ -148,6 +148,7 @@ def submit_solubility_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a solubility workflow to the API.
@@ -170,6 +171,7 @@ def submit_solubility_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If the molecule has no SMILES, or solvents/temperatures are
         incompatible with the method.
@@ -223,6 +225,7 @@ def submit_solubility_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/solvent_dependent_conformers.py

@@ -113,6 +113,7 @@ def submit_solvent_dependent_conformers_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a solvent-dependent conformers workflow to the API.
@@ -135,6 +136,7 @@ def submit_solvent_dependent_conformers_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If both folder and folder_uuid are provided.
     :raises requests.HTTPError: If the request to the API fails.
@@ -170,6 +172,7 @@ def submit_solvent_dependent_conformers_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/spin_states.py

@@ -138,6 +138,7 @@ def submit_spin_states_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a spin-states workflow to the API.
@@ -154,6 +155,7 @@ def submit_spin_states_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises ValueError: If any multiplicity is incompatible with the molecule.
     :raises requests.HTTPError: If the request to the API fails.
@@ -185,6 +187,7 @@ def submit_spin_states_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/strain.py

@@ -118,6 +118,7 @@ def submit_strain_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a strain workflow to the API.
@@ -133,6 +134,7 @@ def submit_strain_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: If the request to the API fails.
     """
@@ -157,6 +159,7 @@ def submit_strain_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

rowan/workflows/tautomer_search.py

@@ -110,6 +110,7 @@ def submit_tautomer_search_workflow(
     folder: Folder | None = None,
     max_credits: int | None = None,
     webhook_url: str | None = None,
+    is_draft: bool = False,
 ) -> Workflow:
     """
     Submits a tautomer-search workflow to the API.
@@ -121,6 +122,7 @@ def submit_tautomer_search_workflow(
     :param folder: Folder object to store the workflow in.
     :param max_credits: Maximum number of credits to use for the workflow.
     :param webhook_url: URL that Rowan will POST to when the workflow completes.
+    :param is_draft: If True, submit the workflow as a draft without starting execution.
     :returns: Workflow object representing the submitted workflow.
     :raises requests.HTTPError: If the request to the API fails.
     """
@@ -143,6 +145,7 @@ def submit_tautomer_search_workflow(
         "folder_uuid": folder_uuid,
         "max_credits": max_credits,
         "webhook_url": webhook_url,
+        "is_draft": is_draft,
     }
 
     with api_client() as client:

{rowan_python-3.0.1.dist-info → rowan_python-3.0.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.1
+Version: 3.0.3
 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/RECORD

@@ -0,0 +1,55 @@
+rowan/__init__.py,sha256=HicTprRVZq9Ah2SB-_hLdJ-NBXrCq_AqKWn5rDSPwfc,640
+rowan/calculation.py,sha256=lZZ52DxPsuJWCTzFZXjhauHK6dV0KCUwzoxtmoxSY48,3442
+rowan/config.py,sha256=3cVKHUNzkIPnN2bvx7l5sia7Zc5poXS8lKOJlowXyLA,21088
+rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
+rowan/folder.py,sha256=NkimVeHho9nwRXeS87U1tivEVL-1gL2Vqfz1fJ6XpNQ,9222
+rowan/molecule.py,sha256=3jXyE94wH_TPZ8ld-OLa6Q09ij1BV-clBWUqPS_GR7Y,9119
+rowan/project.py,sha256=Wy3VvhwIMIumAZD2s7hPk8jj4bAPHMDNvsqU23RRqFo,4598
+rowan/protein.py,sha256=Ma2tBFF52Rb-ME5vZy5M5juMlmphQVQRL0Q1EBvBeZg,14761
+rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+rowan/types.py,sha256=rCAnUlCsemyBK9Bbus0pL-THoqNqJIQHaMoDferIfFU,471
+rowan/user.py,sha256=Tnwz1-u_92ACt1xATQegtMj3FcosFsAG4m-4YuAkiyg,5955
+rowan/utils.py,sha256=c1s6Ze-OqLtfvrD23OV60otskejmj-CD88nNf8_nFcw,3636
+rowan/rowan_rdkit/__init__.py,sha256=EATX2VRzywzKxqkpCUMTf7RNQLkWsfi5VcCNDW6EIiw,503
+rowan/rowan_rdkit/chem_utils.py,sha256=ZWdLziT59Qr5JzjvV789CAyRq0m5JIawsOP4RxUbQQA,35529
+rowan/workflows/__init__.py,sha256=o2fN6V10mWt82QPr1UlbkyHzc2vtoIbkoiFZF2PgYow,4257
+rowan/workflows/admet.py,sha256=0_wIwXXLfHF-3kgGx_1EM1ljjaYHLeEijJ-GbMYxpL8,2904
+rowan/workflows/analogue_docking.py,sha256=PIvNtVq1C65GpBORMJW4D4KJUxGo6RfZWCfUqkM1zVI,8626
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