rowan-python 2.1.11__tar.gz → 2.1.13__tar.gz

rowan_python-2.1.13/.github/workflows/build-and-deploy-docs.yml

@@ -0,0 +1,43 @@
+name: Build & Deploy Rowan Python Docs
+
+on:
+  release:
+    types: [published]
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  build-and-deploy-docs:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+          ref: master
+      
+      - name: Install Pixi
+        uses: prefix-dev/setup-pixi@v0.9.1
+        with:
+          pixi-version: "latest"
+          activate-environment: true
+
+      - name: Build MkDocs site
+        run: pixi run mkdocs-build
+
+      - name: Install SSH Key
+        uses: shimataro/ssh-key-action@v2
+        with:
+          key: ${{ secrets.DOCS_SSH_KEY }}
+          known_hosts: "unnecessary"
+
+      - name: Add server to known_hosts
+        run: ssh-keyscan -H ${{ secrets.DOCS_IP }} >> ~/.ssh/known_hosts
+
+      - name: Deploy with rsync
+        run: |
+          rsync -avz --delete ./ \
+            ${{ secrets.DOCS_USERNAME }}@${{ secrets.DOCS_IP }}:${{ secrets.DOCS_TARGET_DIR }}

{rowan_python-2.1.11 → rowan_python-2.1.13}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.11
+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>=0.0.128
+Requires-Dist: stjames>=0.0.144
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

rowan_python-2.1.13/examples/admet.py

@@ -0,0 +1,12 @@
+import rowan
+
+# rowan.api_key = ""
+
+oseltamivir_SMILES = "C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1"
+
+result = rowan.submit_admet_workflow(
+    initial_smiles=oseltamivir_SMILES,
+    name="Oseltamivir ADMET",
+)
+
+print(result.wait_for_result().fetch_latest(in_place=True))

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}")