rowan-python 2.1.12__tar.gz → 2.1.13__tar.gz

{rowan_python-2.1.12 → rowan_python-2.1.13}/.github/workflows/build-and-deploy-docs.yml

@@ -3,6 +3,7 @@ name: Build & Deploy Rowan Python Docs
 on:
   release:
     types: [published]
+  workflow_dispatch:
 
 permissions:
   contents: read
@@ -16,7 +17,7 @@ jobs:
         uses: actions/checkout@v4
         with:
           fetch-depth: 0
-          ref: main
+          ref: master
       
       - name: Install Pixi
         uses: prefix-dev/setup-pixi@v0.9.1
@@ -39,4 +40,4 @@ jobs:
       - name: Deploy with rsync
         run: |
           rsync -avz --delete ./ \
-            ${{ secrets.DOCS_USERNAME }}@${{ secrets.DOCS_IP }}:{{ secrets.DOCS_TARGET_DIR }}
+            ${{ secrets.DOCS_USERNAME }}@${{ secrets.DOCS_IP }}:${{ secrets.DOCS_TARGET_DIR }}

{rowan_python-2.1.12 → rowan_python-2.1.13}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.12
+Version: 2.1.13
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames>=0.0.137
+Requires-Dist: stjames>=0.0.144
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

rowan_python-2.1.13/examples/membrane_permeability.py

@@ -0,0 +1,25 @@
+from rdkit import Chem
+
+import rowan
+
+smiles = "CC1=C(N=CN1)CSCCNC(=NC)NC#N"
+
+gnn_mtl_result = rowan.submit_membrane_permeability_workflow(
+    smiles,
+    name="GNN=MTL permeability",
+)
+
+pypermm_result = rowan.submit_membrane_permeability_workflow(
+    Chem.MolFromSmiles(smiles),
+    method="pypermm",
+    name="Oseltamivir Membrane Permeability (PyPermm)",
+)
+
+gnn_mtl_result.wait_for_result().fetch_latest(in_place=True)
+pypermm_result.wait_for_result().fetch_latest(in_place=True)
+
+print(f"Caco-2 Papp (GNN-MTL): {gnn_mtl_result.data['caco_2_P_app']}")
+print(f"Caco-2 P0 (PyPermm): {pypermm_result.data['caco_2_logP']}")
+print("View these workflows privately:")
+print(f"\thttps://labs.rowansci.com/workflow/{gnn_mtl_result.uuid}")
+print(f"\thttps://labs.rowansci.com/workflow/{pypermm_result.uuid}")