synkit 1.1.2__tar.gz → 1.2.2__tar.gz

{synkit-1.1.2 → synkit-1.2.2}/.gitignore

@@ -25,3 +25,5 @@ Data/Benchmark/synthesis/*
 Data/USPTO/*
 crn/*
 test_run.py
+Data/Study/CRN/case_formose/*
+Data/Study/CRN/case_glycolysis/*

{synkit-1.1.2 → synkit-1.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: synkit
-Version: 1.1.2
+Version: 1.2.2
 Summary: Utility for reaction modeling using graph grammar
 Project-URL: homepage, https://github.com/TieuLongPhan/SynKit
 Project-URL: source, https://github.com/TieuLongPhan/SynKit
@@ -22,6 +22,7 @@ Requires-Dist: scikit-learn>=1.4.0
 Requires-Dist: seaborn>=0.13.2
 Provides-Extra: all
 Requires-Dist: numpy>=2.2.0; extra == 'all'
+Requires-Dist: sympy>=1.13.1; extra == 'all'
 Requires-Dist: torch>=2.2.0; extra == 'all'
 Provides-Extra: docs
 Requires-Dist: graphviz; extra == 'docs'

{synkit-1.1.2 → synkit-1.2.2}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "synkit"
-version = "1.1.2"
+version = "1.2.2"
 description = "Utility for reaction modeling using graph grammar"
 readme = "README.md"
 long-description = { file = "CHANGELOG.md" }
@@ -31,7 +31,7 @@ dependencies = [
 ]
 
 [project.optional-dependencies]
-all = ["numpy>=2.2.0", "torch>=2.2.0"]
+all = ["numpy>=2.2.0", "torch>=2.2.0", "sympy>=1.13.1"]
 docs = [
   # Core Sphinx
   "sphinx>=6.0",

synkit-1.2.2/synkit/CRN/Construct/__init__.py

@@ -0,0 +1,16 @@
+from .builder import CRNExpand, build_crn_from_smarts
+from .flattener import ReactionDeltaFlattener
+from .state import DerivationState
+from .strategy import ConstructionStrategy, FrontierStrategy
+from .derivation import DerivationRecord, DerivationLog
+
+__all__ = [
+    "CRNExpand",
+    "ReactionDeltaFlattener",
+    "build_crn_from_smarts",
+    "DerivationState",
+    "ConstructionStrategy",
+    "FrontierStrategy",
+    "DerivationRecord",
+    "DerivationLog",
+]