fix rdkit version incompat

datamol/__init__.py

@@ -1,5 +1,10 @@
 from ._version import __version__
 
+from ._version import is_lower_than_current_rdkit_version
+from ._version import is_greater_than_current_rdkit_version
+from ._version import is_lower_eq_than_current_rdkit_version
+from ._version import is_greater_eq_than_current_rdkit_version
+
 from .types import Mol
 from .types import BondType
 from .types import ChemicalReaction

datamol/_version.py

@@ -1 +1,25 @@
 __version__ = "0.7.16"
+
+
+import rdkit
+import packaging.version
+
+
+CURRENT_RDKIT_VERSION = rdkit.__version__
+CURRENT_RDKIT_VERSION_OBJ = packaging.version.parse(CURRENT_RDKIT_VERSION)
+
+
+def is_lower_than_current_rdkit_version(rdkit_version: str):
+    return CURRENT_RDKIT_VERSION_OBJ < packaging.version.parse(rdkit_version)
+
+
+def is_greater_than_current_rdkit_version(rdkit_version: str):
+    return CURRENT_RDKIT_VERSION_OBJ > packaging.version.parse(rdkit_version)
+
+
+def is_lower_eq_than_current_rdkit_version(rdkit_version: str):
+    return CURRENT_RDKIT_VERSION_OBJ <= packaging.version.parse(rdkit_version)
+
+
+def is_greater_eq_than_current_rdkit_version(rdkit_version: str):
+    return CURRENT_RDKIT_VERSION_OBJ >= packaging.version.parse(rdkit_version)

datamol/reactions/_reactions.py

@@ -98,11 +98,14 @@ def rxn_to_block(
     Returns:
         Reaction block as string
     """
-    return rdChemReactions.ReactionToRxnBlock(
-        reaction=rxn,
-        separateAgents=separate_agents,
-        forceV3000=force_V3000,
-    )
+
+    args = {}
+    if dm.is_lower_than_current_rdkit_version("2022"):
+        logger.warning("RDKit version prior to 2022.* does not support the `force_V3000` flag.")
+    else:
+        args["forceV3000"] = force_V3000
+
+    return rdChemReactions.ReactionToRxnBlock(reaction=rxn, separateAgents=separate_agents, **args)
 
 
 def rxn_to_block_file(