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datamol-io · Oct 14, 2022 · f85124b · f85124b
1 parent 881548c
commit f85124b
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Showing 4 changed files with 8 additions and 7 deletions.
diff --git a/datamol/__init__.py b/datamol/__init__.py
@@ -1,6 +1,8 @@
 from ._version import __version__
 
 from .types import Mol
+from .types import BondType
+from .types import ChemicalReaction
 
 from . import utils
 
@@ -128,8 +130,3 @@
 from .graph import get_all_path_between
 from .graph import match_molecular_graphs
 from .graph import reorder_mol_from_template
-
-from .reactions import rxn_from_smarts
-from .reactions import rxn_from_block
-from .reactions import apply_reaction
-from .reactions import is_reaction_ok
diff --git a/datamol/reactions/_attachments.py b/datamol/reactions/_attachments.py
@@ -61,7 +61,7 @@ def convert_attach_to_isotope(
     smiles = add_brackets_to_attachment_points(smiles)
 
     # reg matching seems to be the most effective
-    subs_reg = "[\g<1>{}]"
+    subs_reg = r"[\g<1>{}]"
     if same_isotope:
         subs_reg = "[1{}]"
     smiles = re.sub(ATTACHMENT_POINT_NUM_REGEXP, subs_reg.format(ATTACHMENT_POINT_TOKEN), smiles)

diff --git a/datamol/types.py b/datamol/types.py
@@ -1,3 +1,6 @@
 from rdkit import Chem
+from rdkit.Chem import rdChemReactions
 
 Mol = Chem.rdchem.Mol
+BondType = Chem.rdchem.BondType
+ChemicalReaction = rdChemReactions.ChemicalReaction
diff --git a/docs/api/datamol.reactions.md b/docs/api/datamol.reactions.md
@@ -1,3 +1,4 @@
 # `datamol.reactions`
 
-::: datamol.reactions
+::: datamol.reactions._reactions
+::: datamol.reactions._attachments