Merge pull request #212 from kkovary/211-fix-resource-warning

Fix ResourceWarning due to unclosed file

datamol/data/__init__.py

@@ -13,6 +13,7 @@
 
 import sys
 import io
+import functools
 
 try:
     import importlib.resources as importlib_resources
@@ -27,6 +28,17 @@
 from ..convert import render_mol_df
 
 
+@functools.lru_cache()
+def datamol_data_file_path(filename: str, dm_module: str = "datamol.data") -> str:
+    if sys.version_info < (3, 9, 0):
+        with importlib_resources.path(dm_module, filename) as p:
+            data_path = p
+    else:
+        data_path = importlib_resources.files(dm_module).joinpath(filename)
+
+    return str(data_path)
+
+
 def open_datamol_data_file(
     filename: str,
     open_binary: bool = False,

datamol/mol.py

@@ -45,7 +45,7 @@
 AROMATIC_BOND = Chem.rdchem.BondType.AROMATIC
 DATIVE_BOND = Chem.rdchem.BondType.DATIVE
 UNSPECIFIED_BOND = Chem.rdchem.BondType.UNSPECIFIED
-SALT_SOLVENT_PATH = datamol.data.open_datamol_data_file("salts_solvents.smi").name
+SALT_SOLVENT_PATH = datamol.data.datamol_data_file_path("salts_solvents.smi")
 SALT_SOLVENT_REMOVER = SaltRemover(defnFilename=SALT_SOLVENT_PATH)