prepare release 0.0.3 fix version synrbl

TieuLongPhan · Oct 4, 2024 · 8e9aca0 · 8e9aca0
1 parent 531e316
commit 8e9aca0
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Showing 3 changed files with 5 additions and 7 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -4,11 +4,11 @@ build-backend = "hatchling.build"
 
 [project]
 name = "syntemp"
-version = "0.0.2"
+version = "0.0.3"
 authors = [
     {name="Tieu Long Phan", email="tieu@bioinf.uni-leipzig.de"}
 ]
-description = "Test."
+description = "Graph-based reaction templates extraction"
 readme = "README.md"
 requires-python = ">=3.11"
 classifiers = [
@@ -29,10 +29,9 @@ dependencies = [
     "torchdata==0.7.1",
     "rdkit==2023.9.5",
     "networkx==3.3",
-    "fgutils==0.0.17",
     "seaborn==0.13.2",
     "joblib==1.3.2",
-    "synrbl==0.0.23",
+    "synrbl>=0.0.24",
 ]
 
 [project.urls]

diff --git a/requirements.txt b/requirements.txt
@@ -10,7 +10,6 @@ chytorch-rxnmap==1.4
 torchdata==0.7.1
 rdkit==2023.9.5
 networkx==3.3
-fgutils==0.0.17
 seaborn==0.13.2
 joblib==1.3.2
-synrbl==0.0.23
+synrbl>=0.0.24
diff --git a/syntemp/SynChemistry/tautomerize.py b/syntemp/SynChemistry/tautomerize.py
@@ -101,7 +101,7 @@ def fix_smiles(smiles: str) -> str:
         Returns:
         - str: Canonical SMILES string of the standardized molecule.
         """
-        query = FGQuery(use_smiles=True)
+        query = FGQuery()
         fg = query.get(smiles)
         for item in fg:
             if "hemiketal" in item: