diff --git a/pyproject.toml b/pyproject.toml index d1ac013..d901bdc 100644 --- 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 index 8a893f1..1a8bea2 100644 --- 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 \ No newline at end of file +synrbl>=0.0.24 \ No newline at end of file diff --git a/syntemp/SynChemistry/tautomerize.py b/syntemp/SynChemistry/tautomerize.py index d029399..2ac3e51 100644 --- 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: