rowan-python 2.1.4__tar.gz → 2.1.6__tar.gz

{rowan_python-2.1.4 → rowan_python-2.1.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.4
+Version: 2.1.6
 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>=0.0.83
+Requires-Dist: stjames>=0.0.109
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

rowan_python-2.1.6/examples/ion_mobility.py

@@ -0,0 +1,17 @@
+from stjames import Molecule
+
+import rowan
+
+# Set ROWAN_API_KEY environment variable to your API key or set rowan.api_key directly
+# rowan.api_key = "rowan-sk..."
+
+result = rowan.submit_ion_mobility_workflow(
+    Molecule.from_smiles("c1ccccn1"),
+    name="pyridinium CCS",
+    protonate=True,
+)
+
+
+result.wait_for_result().fetch_latest(in_place=True)
+
+print(result.data["average_ccs"])  # Å**2

rowan_python-2.1.6/examples/nmr.py

@@ -0,0 +1,17 @@
+from stjames import Molecule
+
+import rowan
+
+# Set ROWAN_API_KEY environment variable to your API key or set rowan.api_key directly
+# rowan.api_key = "rowan-sk..."
+
+result = rowan.submit_nmr_workflow(
+    Molecule.from_smiles("O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1"),
+    name="menthol NMR",
+)
+
+result.wait_for_result().fetch_latest(in_place=True)
+
+# print hydrogen peaks
+for peak in result.data["predicted_peaks"]["1"]:
+    print(peak)

{rowan_python-2.1.4 → rowan_python-2.1.6}/examples/protein_cofolding.py

@@ -12,6 +12,8 @@ result = rowan.submit_protein_cofolding_workflow(
     ],
     ligand_binding_affinity_index=0,
     name="Torcetrapib Cofolding",
+    do_pose_refinement=True,
+    compute_strain=True,
 )
 
 print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.6/examples/strain.py

@@ -0,0 +1,16 @@
+from stjames import Molecule
+
+import rowan
+
+# Set ROWAN_API_KEY environment variable to your API key or set rowan.api_key directly
+# rowan.api_key = "rowan-sk..."
+
+# ordinarily, we'd try a 3D conformer and see what the strain is.
+# here we'll investigate the strain of the autogenerated hexane conformer
+result = rowan.submit_strain_workflow(
+    initial_molecule=Molecule.from_smiles("CCCCCC"),
+    name="test autogen hexane strain",
+)
+
+
+print(result.wait_for_result().fetch_latest(in_place=True))