rowan-python 2.1.2__tar.gz → 2.1.4__tar.gz

{rowan_python-2.1.2 → rowan_python-2.1.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.2
+Version: 2.1.4
 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-2.1.2 → rowan_python-2.1.4}/examples/PROTAC_solubility.py

@@ -32,6 +32,7 @@ for id, smiles in PROTACs.items():
     workflows.append(
         rowan.submit_solubility_workflow(
             initial_smiles=smiles,
+            solubility_method="fastsolv",
             solvents=["CS(=O)C"],
             temperatures=[293.15],
             folder_uuid=protac_solubility_folder.uuid,

rowan_python-2.1.4/examples/aqueous_solubility.py

@@ -0,0 +1,17 @@
+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_solubility_workflow(
+    initial_smiles=oseltamivir_SMILES,
+    solubility_method="kingfisher",
+    solvents=["O"],
+    temperatures=[298.15],
+    name="Oseltamivir aqueous solubility",
+)
+
+# Solubility units are log(mol/L) and temperature units are kelvin
+print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.4/examples/basic_calculation.py

@@ -0,0 +1,21 @@
+# ruff: noqa
+from stjames import Molecule, Method
+
+import rowan
+
+# rowan.api_key = ""
+
+
+result = rowan.submit_basic_calculation_workflow(
+    initial_molecule=Molecule.from_smiles("CC(=C)C=C"),
+    method=Method.OMOL25_CONSERVING_S,
+    tasks=["energy"],
+    mode="auto",
+    engine="omol25",
+    name="Isoprene Energy",
+)
+
+result.wait_for_result()
+result.fetch_latest(in_place=True)
+
+print(result)

{rowan_python-2.1.2 → rowan_python-2.1.4}/examples/basic_calculation_with_solvent.py

@@ -1,8 +1,4 @@
 # ruff: noqa
-
-import os
-import sys
-
 from stjames import Molecule, Method
 
 import rowan

rowan_python-2.1.4/examples/fukui_index.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..."
+
+result = rowan.submit_fukui_workflow(
+    initial_molecule=Molecule.from_smiles("C1=CC=C(C=C1)C(=O)O"),
+    optimization_method="gfn2_xtb",
+    fukui_method="gfn1_xtb",
+    name="Benzoic Acid Fukui",
+)
+
+
+print(result.wait_for_result().fetch_latest(in_place=True))

{rowan_python-2.1.2 → rowan_python-2.1.4}/examples/macropka.py

@@ -7,7 +7,9 @@ result = rowan.submit_macropka_workflow(
     # oseltamivir
     initial_smiles="C1CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1CCC1",
     name="Oseltamivir macropka",
+    compute_aqueous_solubility=True,
 )
 
 
+# Solubility units are log(mol/L)
 print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.4/examples/redox_potential.py

@@ -0,0 +1,21 @@
+"""
+Calculate the redox potential of a molecule using the Rowan API.
+
+See documentiation at: https://docs.rowansci.com/science/workflows/redox-potential
+"""
+
+from stjames import Molecule
+
+import rowan
+
+# rowan.api_key = ""
+
+result = rowan.submit_redox_potential_workflow(
+    initial_molecule=Molecule.from_smiles("C1=CC=C(C=C1)C(=O)O"),
+    mode="reckless",
+    name="Benzoic Acid Redox Potential",
+    oxidization=True,
+    reduction=True,
+)
+
+print(result.wait_for_result().fetch_latest(in_place=True))

rowan_python-2.1.4/examples/tautomer.py

@@ -0,0 +1,15 @@
+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_tautomer_search_workflow(
+    initial_molecule=Molecule.from_smiles("O=C1C=CC=CN1"),
+    mode="reckless",
+    name="2-Pyridone Tautomers",
+)
+
+
+print(result.wait_for_result().fetch_latest(in_place=True))