stjames 0.0.101__py3-none-any.whl → 0.0.102__py3-none-any.whl

stjames/workflows/solubility.py

@@ -4,10 +4,17 @@ from typing import Annotated, Self
 
 from pydantic import AfterValidator, BaseModel, model_validator
 
-from ..types import round_list
+from ..base import LowercaseStrEnum
+from ..types import round_list, round_optional_list
 from .workflow import SMILESWorkflow
 
 
+class SolubilityMethod(LowercaseStrEnum):
+    FASTSOLV = "fastsolv"
+    KINGFISHER = "kingfisher"
+    ESOL = "esol"
+
+
 class SolubilityResult(BaseModel):
     """
     Solubility result.
@@ -17,7 +24,7 @@ class SolubilityResult(BaseModel):
     """
 
     solubilities: Annotated[list[float], AfterValidator(round_list(6))]
-    uncertainties: Annotated[list[float], AfterValidator(round_list(6))]
+    uncertainties: Annotated[list[float | None], AfterValidator(round_optional_list(6))]
 
     @model_validator(mode="after")
     def check_size(self) -> Self:
@@ -41,9 +48,10 @@ class SolubilityWorkflow(SMILESWorkflow):
     :param solubilities: {solvent: SolubilityResult}
     """
 
+    solubility_method: SolubilityMethod = SolubilityMethod.FASTSOLV
     initial_smiles: str
-    solvents: list[str]
-    temperatures: list[float] = [273.15, 298.15, 323.15, 348.15, 373.15, 398.15, 423.15]  # 0–150 °C
+    solvents: list[str] = ["O"]
+    temperatures: list[float] = [298.15]
 
     solubilities: dict[str, SolubilityResult] = {}
 
@@ -55,6 +63,22 @@ class SolubilityWorkflow(SMILESWorkflow):
                 raise ValueError(f"Solubilities for {solvent} must have the same length as temperatures.")
 
             if solvent not in self.solvents:
-                raise ValueError(f"Solvent {solvent} not in initial list of solvents")
+                raise ValueError(f"Solvent {solvent} not in initial list of solvents.")
+
+        return self
+
+    @model_validator(mode="after")
+    def check_solvent_temperature(self) -> Self:
+        """Check that models with limited domain of applicability are predicting within correct domain."""
+        match self.solubility_method:
+            case SolubilityMethod.KINGFISHER | SolubilityMethod.ESOL:
+                if (len(self.solvents) > 1) or (self.solvents[0] != "O"):
+                    raise ValueError(f"Method `{self.solubility_method}` can only predict aqueous solubility, so `solvents` must be [`O`] only.")
+                if (len(self.temperatures) > 1) or (abs(self.temperatures[0] - 298.15) > 0.1):
+                    raise ValueError(
+                        f"Method `{self.solubility_method}` can only predict solubility at room temperature, so `temperatures` must be [298.15] only."
+                    )
+            case _:
+                pass
 
         return self

{stjames-0.0.101.dist-info → stjames-0.0.102.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: stjames
-Version: 0.0.101
+Version: 0.0.102
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.101.dist-info → stjames-0.0.102.dist-info}/RECORD

@@ -60,12 +60,12 @@ stjames/workflows/pose_analysis_md.py,sha256=ES0XlzaLpTjhLrNvcB0zFZa1b1ZHXekN72E
 stjames/workflows/protein_cofolding.py,sha256=6WWbVOGzFjIRgQLMmMVODfIxo1jYFmRS1xnJmN0kOBw,3016
 stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
 stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
-stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcMpw,1898
+stjames/workflows/solubility.py,sha256=C5FD16p3bkvJz9rhZkgrg_gMrYGY4mnqvXPqqLbixiw,2991
 stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
 stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
 stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
-stjames-0.0.101.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-stjames-0.0.101.dist-info/METADATA,sha256=TNvGMRniR9D4VJTlQygqa0ZuEtgVLsqeN9jfkNRLdxQ,1725
-stjames-0.0.101.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-stjames-0.0.101.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.101.dist-info/RECORD,,
+stjames-0.0.102.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+stjames-0.0.102.dist-info/METADATA,sha256=sRGYL13y6ucmCcnYzhSzmmClIOn-uyzvURPkABaJ8Lo,1725
+stjames-0.0.102.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+stjames-0.0.102.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.102.dist-info/RECORD,,