rowan-python 3.1.8__py3-none-any.whl → 3.1.9__py3-none-any.whl

rowan/__init__.py

@@ -24,6 +24,7 @@ from stjames import (
     Mode,
     MSAFormat,
     MultiStageOptSettings,
+    NMR_SUPPORTED_SOLVENTS,
     OpenConfSettings,
     OptimizationSettings,
     PBCDFTSettings,

rowan/workflows/nmr.py

@@ -1,6 +1,7 @@
 """NMR workflow - predict Nuclear Magnetic Resonance spectra."""
 
 from dataclasses import dataclass
+from typing import Any
 
 import stjames
 
@@ -98,6 +99,32 @@ class NMRResult(WorkflowResult):
         return self._workflow.symmetry_equivalent_nuclei
 
 
+def _nmr_multistage_opt_settings(solvent: SolventInput) -> stjames.MultiStageOptSettings:
+    """
+    Build NMR optimization settings, adding a solvated AIMNet2 singlepoint.
+
+    Optimization runs gas-phase (matching MagNet); the solvated singlepoint, whose solvent model
+    is looked up from stjames.NMR_SOLVENT_MODELS, reweights the conformer ensemble.
+
+    :param solvent: solvent for the prediction
+    :returns: multi-stage optimization settings
+    """
+    singlepoint_settings = stjames.Settings(
+        method=stjames.Method.AIMNET2_WB97MD3,
+        tasks=[stjames.Task.ENERGY],
+        solvent_settings=stjames.SolventSettings(
+            solvent=solvent, model=stjames.NMR_SOLVENT_MODELS[stjames.Solvent(solvent)]
+        ),
+    )
+
+    return stjames.MultiStageOptSettings(
+        optimization_settings=[
+            stjames.Settings(method=stjames.Method.AIMNET2_WB97MD3, tasks=[stjames.Task.OPTIMIZE])
+        ],
+        singlepoint_settings=singlepoint_settings,
+    )
+
+
 def submit_nmr_workflow(
     initial_molecule: StructureInput,
     solvent: SolventInput = "chloroform",
@@ -114,7 +141,10 @@ def submit_nmr_workflow(
     Submits a Nuclear Magnetic Resonance (NMR) prediction workflow to the API.
 
     :param initial_molecule: Molecule to predict NMR spectra for.
-    :param solvent: Solvent for NMR calculation (default: chloroform).
+    :param solvent: Solvent for NMR calculation (default: chloroform). Must be an NMR-supported
+        solvent (see rowan.NMR_SUPPORTED_SOLVENTS); others raise ValueError. A solvated AIMNet2
+        singlepoint reweights the conformer ensemble, using CPCM-X where supported and
+        otherwise ALPB.
     :param do_csearch: Whether to perform a conformational search. Requires do_optimization.
     :param do_optimization: Whether to optimize conformer geometries.
     :param name: Name of the workflow.
@@ -127,6 +157,12 @@ def submit_nmr_workflow(
     :raises requests.HTTPError: if the request to the API fails.
     """
     require_coordinates(initial_molecule)
+    if stjames.Solvent(solvent) not in stjames.NMR_SUPPORTED_SOLVENTS:
+        supported = ", ".join(sorted(s.value for s in stjames.NMR_SUPPORTED_SOLVENTS))
+        raise ValueError(
+            f"{stjames.Solvent(solvent).value!r} is not an NMR-supported solvent. "
+            f"NMR-supported solvents: {supported}."
+        )
     if do_csearch and not do_optimization:
         raise ValueError(
             "`do_optimization` must be True when `do_csearch` is True; the conformers from "
@@ -138,13 +174,15 @@ def submit_nmr_workflow(
         folder_uuid = folder.uuid
     mol_dict = molecule_to_dict(initial_molecule)
 
-    workflow_data = {"initial_molecule": mol_dict, "solvent": solvent}
+    workflow_data: dict[str, Any] = {"initial_molecule": mol_dict, "solvent": solvent}
 
     if not do_csearch:
         workflow_data["conf_gen_settings"] = None
 
     if not do_optimization:
         workflow_data["multistage_opt_settings"] = None
+    else:
+        workflow_data["multistage_opt_settings"] = _nmr_multistage_opt_settings(solvent)
 
     workflow = stjames.NMRSpectroscopyWorkflow.model_validate(workflow_data)
 

{rowan_python-3.1.8.dist-info → rowan_python-3.1.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.1.8
+Version: 3.1.9
 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>=0.0.228
+Requires-Dist: stjames>=0.0.236
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.1.8.dist-info → rowan_python-3.1.9.dist-info}/RECORD

@@ -1,4 +1,4 @@
-rowan/__init__.py,sha256=J1u---gqVAI_LMJatslW1LiYKAhQVGjyUrR7FH1B5as,1748
+rowan/__init__.py,sha256=XMe16awgKPEe8rIrA4h6xq7bQ-Pz5cTyusIxw9rWF68,1776
 rowan/api_keys.py,sha256=TvG5l5MmQ3Qt8Z3Y7jCA_lcrwEHuI7xHy-KLbIdQ8_A,4793
 rowan/calculation.py,sha256=nuUtLTtn9D-FCM9TJl3h5euBgIYqa5fr5r_PSNBS7Xo,3809
 rowan/config.py,sha256=TejQKSxnzNKKTNL9-2bCLq6RvAh54oVA5Ivl1p_ZT8Q,20899
@@ -36,7 +36,7 @@ rowan/workflows/macropka.py,sha256=IxGwr9LziIwj_x6pXEhJN6SywS_KULziuYoETNqM370,5
 rowan/workflows/membrane_permeability.py,sha256=wHZ1IPlXwBB343uVAm7EuhedcMPd-Uy4jMqHfXRHwqY,4680
 rowan/workflows/msa.py,sha256=k_FlxxtdgvmxDN3LyLDEQeFfI8_lyBJz1KFtz3S4oNo,4816
 rowan/workflows/multistage_optimization.py,sha256=04kZPC3SmVOxqEQOwyBrS3DlelM-b8e531T_LuVt3tU,7385
-rowan/workflows/nmr.py,sha256=68be_Xgiy1AykGdIL4fR1pqKllD1nLm3IidsStzKtz4,5521
+rowan/workflows/nmr.py,sha256=V0-vHEadlbHk5dUmOZg-DSqkDXm4sF-xNsUZRTk1arM,7209
 rowan/workflows/pka.py,sha256=NZ-3i-cH_b7YOHj2iq0roXEcZmC8SYapmzMOX6ObRqw,8546
 rowan/workflows/pocket_detection.py,sha256=aGHY0puxekp4c4nsNYHcvKCe1fsetygL04BcSvNFvE8,3864
 rowan/workflows/pose_analysis_md.py,sha256=5TRsCBFD0QObE5tpmCOxi137xsKMfQrRO6ef8TLrnkk,11767
@@ -52,7 +52,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=Z2xESmcM8WcTsR2TSTUa--Rrh
 rowan/workflows/spin_states.py,sha256=rjkgie2-XVNIN7O6P93yn6EPv9Ogjy8iTj3ufZIsUgY,9331
 rowan/workflows/strain.py,sha256=kCW_BlX__sdQG1JVbFZuB-57rkpnxa_JCw3h4uKdGDk,6425
 rowan/workflows/tautomer_search.py,sha256=mbRl0ZJ7wibueRF8c8_idhXJ1rtwg7LBt--5QwQ_Cck,5767
-rowan_python-3.1.8.dist-info/METADATA,sha256=I21zA1ConlWw06jgs294uPgw5-L97vflydhXYQk1D3Q,2436
-rowan_python-3.1.8.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
-rowan_python-3.1.8.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.1.8.dist-info/RECORD,,
+rowan_python-3.1.9.dist-info/METADATA,sha256=DERGY6Uore4bP-ogOwngz2ZUlzLnv06a6_blp6l_h8I,2436
+rowan_python-3.1.9.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
+rowan_python-3.1.9.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.1.9.dist-info/RECORD,,