stjames 0.0.79__py3-none-any.whl → 0.0.81__py3-none-any.whl

stjames/types.py

@@ -19,6 +19,17 @@ def round_list(round_to: int = 6) -> Callable[[Iterable[float]], list[float]]:
     return rounder
 
 
+def round_optional_list(round_to: int = 6) -> Callable[[Iterable[float] | None], list[float] | None]:
+    """Create a validator that rounds each float in a list to a given number of decimal places."""
+
+    def rounder(values: Iterable[float] | None) -> list[float] | None:
+        if values is None:
+            return None
+        return [round(value, round_to) for value in values]
+
+    return rounder
+
+
 def round_vector3d(round_to: int = 6) -> Callable[[Vector3D], Vector3D]:
     """Create a validator that rounds each component of a Vector3D to a given number of decimal places."""
 

stjames/workflows/protein_cofolding.py

@@ -1,9 +1,11 @@
 """Protein Cofolding Workflow."""
 
-from pydantic import BaseModel
+from typing import Annotated
 
-from ..base import LowercaseStrEnum
-from ..types import UUID
+from pydantic import AfterValidator, BaseModel
+
+from ..base import LowercaseStrEnum, round_float
+from ..types import UUID, round_optional_list
 from .workflow import FASTAWorkflow
 
 
@@ -16,18 +18,19 @@ class CofoldingModel(LowercaseStrEnum):
 
 
 class CofoldingScores(BaseModel):
-    confidence_score: float
-    ptm: float  # predicted template modeling score
-    iptm: float  # interface predicted template modeling score
+    confidence_score: Annotated[float, AfterValidator(round_float(3))]
+    ptm: Annotated[float, AfterValidator(round_float(3))]  # predicted template modeling score
+    iptm: Annotated[float, AfterValidator(round_float(3))]  # interface predicted template modeling score
+    avg_lddt: Annotated[float, AfterValidator(round_float(3))]
 
 
 class AffinityScore(BaseModel):
-    pred_value: float
-    probability_binary: float
-    pred_value1: float
-    probability_binary1: float
-    pred_value2: float
-    probability_binary2: float
+    pred_value: Annotated[float, AfterValidator(round_float(3))]
+    probability_binary: Annotated[float, AfterValidator(round_float(3))]
+    pred_value1: Annotated[float, AfterValidator(round_float(3))]
+    probability_binary1: Annotated[float, AfterValidator(round_float(3))]
+    pred_value2: Annotated[float, AfterValidator(round_float(3))]
+    probability_binary2: Annotated[float, AfterValidator(round_float(3))]
 
 
 class ProteinCofoldingWorkflow(FASTAWorkflow):
@@ -51,3 +54,8 @@ class ProteinCofoldingWorkflow(FASTAWorkflow):
     scores: CofoldingScores | None = None
     model: CofoldingModel = CofoldingModel.BOLTZ_2
     affinity_score: AffinityScore | None = None
+    lddt: Annotated[list[float] | None, AfterValidator(round_optional_list(3))] = None
+
+
+reduced_mass: Annotated[float, AfterValidator(round_float(3))]  # amu
+solubilities: Annotated[list[float] | None, AfterValidator(round_optional_list(3))]

{stjames-0.0.79.dist-info → stjames-0.0.81.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: stjames
-Version: 0.0.79
+Version: 0.0.81
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.79.dist-info → stjames-0.0.81.dist-info}/RECORD

@@ -24,7 +24,7 @@ stjames/solvent.py,sha256=u037tmu-9oa21s-WEDZ7VC7nuNVjkqR2ML4JWjWSME4,1158
 stjames/status.py,sha256=0mOeF9CoW2gGMfOkAlxTOL32jXNdJ0cU1-Xwo9DCxUc,455
 stjames/task.py,sha256=OLINRqe66o7t8arffilwmggrF_7TH0L79u6DhGruxV8,329
 stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
-stjames/types.py,sha256=rs2CdpkruIfU-PS98rjr9HAJNFGdZDB_zl-u3wa5rAs,4092
+stjames/types.py,sha256=Fco-Lw8DYvUhbSvOjYZHaE_AaMyFNdWLUjNvb5aTAzw,4498
 stjames/atomium_stjames/__init__.py,sha256=gZkzC7i9D_fmWUTN55gtygITo3-qvJUda5CXLR0jyCQ,306
 stjames/atomium_stjames/data.py,sha256=-hzwBpTHq5JetsOVyopUJswKnKAkMtJ_XkONxjXVupU,5675
 stjames/atomium_stjames/mmcif.py,sha256=em1fNt6577OaUjL7Pctru7aJp3ceZ9kEnj5w6BRWdVs,27090
@@ -54,15 +54,15 @@ stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk
 stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
 stjames/workflows/multistage_opt.py,sha256=P8rxMUhKXMmDi7Id95IOTEmM0xN1ErsKcDJfgY08vjc,16538
 stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
-stjames/workflows/protein_cofolding.py,sha256=d6S-YdnR_Qq_K2FidarrxRit6Gd1szZFJS_fFhSgDa4,1487
+stjames/workflows/protein_cofolding.py,sha256=5qBjB_O68gV4k-NDf9aU2O3vP583XjURhdSiA7_S7ic,2260
 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/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
 stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
 stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
-stjames-0.0.79.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.79.dist-info/METADATA,sha256=_MlYA1jVA3VRnLn1C_U-aUutcD3MLTn2QxefJdyHsCc,1724
-stjames-0.0.79.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-stjames-0.0.79.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.79.dist-info/RECORD,,
+stjames-0.0.81.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.81.dist-info/METADATA,sha256=OSoOiqYYzKOW3kA_VcJvIrUxFhxz1WbcoIWJJ8Gzd98,1724
+stjames-0.0.81.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+stjames-0.0.81.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.81.dist-info/RECORD,,