rowan-python 3.0.1__tar.gz → 3.0.4__tar.gz

{rowan_python-3.0.1 → rowan_python-3.0.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.1
+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-3.0.1 → rowan_python-3.0.4}/docs/index.md

@@ -12,6 +12,7 @@
         - Workflow
         - WorkflowResult
         - WorkflowError
+        - DispatchInfo
         - Message
         - Solvent
         - Mode

rowan_python-3.0.4/examples/descriptors.py

@@ -0,0 +1,25 @@
+"""
+Calculate molecular descriptors using the Rowan API.
+
+Computes molecular descriptors including COSMO descriptors (surface area,
+screening charge, dielectric energy, polar surface area) in water by default.
+
+See documentation at: https://docs.rowansci.com/science/workflows/descriptors
+"""
+
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples")
+
+workflow = rowan.submit_descriptors_workflow(
+    initial_molecule=rowan.Molecule.from_smiles("CC(=O)Oc1ccccc1C(=O)O"),
+    name="Aspirin Descriptors",
+    folder=folder,
+)
+
+print(f"View workflow privately at: https://labs.rowansci.com/descriptors/{workflow.uuid}")
+result = workflow.result()
+print(result)
+# e.g. <DescriptorsResult n=1686>

rowan_python-3.0.4/examples/estimate_workflow.py

@@ -0,0 +1,33 @@
+"""Compare dispatch info for different property predictions to decide which to submit."""
+
+import rowan
+
+folder = rowan.get_folder("examples")
+smiles = "c1ccc(CC(=O)O)cc1"  # phenylacetic acid
+
+# Create drafts, nothing runs yet
+admet_draft = rowan.submit_admet_workflow(
+    initial_smiles=smiles, name="Estimate Workflow - ADMET", folder=folder, is_draft=True
+)
+solubility_draft = rowan.submit_solubility_workflow(
+    initial_smiles=smiles, name="Estimate Workflow - Solubility", folder=folder, is_draft=True
+)
+membrane_draft = rowan.submit_membrane_permeability_workflow(
+    initial_molecule=smiles,
+    name="Estimate Workflow - Membrane Permeability",
+    folder=folder,
+    is_draft=True,
+)
+
+# Check dispatch info for each
+print("ADMET:", admet_draft.dispatch_info())
+print("Solubility:", solubility_draft.dispatch_info())
+print("Membrane:", membrane_draft.dispatch_info())
+
+# Pick ADMET, clean up the rest
+solubility_draft.delete()
+membrane_draft.delete()
+admet_draft.submit_draft()
+
+result = admet_draft.result()
+print(result)

{rowan_python-3.0.1 → rowan_python-3.0.4}/examples/webhook.py

@@ -10,11 +10,13 @@ secret = rowan.create_webhook_secret()
 # Rotate to a new secret (invalidates the old one)
 # secret = rowan.rotate_webhook_secret()
 
+folder = rowan.get_folder("examples")
 oseltamivir = "C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1"
 
 workflow = rowan.submit_admet_workflow(
     initial_smiles=oseltamivir,
-    name="Oseltamivir ADMET (webhook)",
+    name="Webhook - ADMET",
+    folder=folder,
     webhook_url="https://your-server.com/webhook",
 )