New: Get reactions/products from SMILES

automol/smiles/__init__.py

@@ -17,6 +17,7 @@
 from automol.smiles.base._core import reaction_product
 from automol.smiles.base._core import reaction_reactants
 from automol.smiles.base._core import reaction_products
+from automol.smiles.base._core import reaction_reactants_and_products
 # # properties
 from automol.smiles.base._core import parse_connected_molecule_properties
 # L4
@@ -53,6 +54,7 @@
     'reaction_product',
     'reaction_reactants',
     'reaction_products',
+    'reaction_reactants_and_products',
     # # properties
     'parse_connected_molecule_properties',
     # L4

automol/smiles/base/__init__.py

@@ -15,6 +15,7 @@
 from automol.smiles.base._core import reaction_product
 from automol.smiles.base._core import reaction_reactants
 from automol.smiles.base._core import reaction_products
+from automol.smiles.base._core import reaction_reactants_and_products
 # # properties
 from automol.smiles.base._core import parse_connected_molecule_properties
 
@@ -33,6 +34,7 @@
     'reaction_product',
     'reaction_reactants',
     'reaction_products',
+    'reaction_reactants_and_products',
     # # properties
     'parse_connected_molecule_properties',
 ]

automol/smiles/base/_core.py

@@ -233,6 +233,18 @@ def reaction_products(smi: str) -> List[str]:
     return None if rsmi is None else rsmi.split('.')
 
 
+def reaction_reactants_and_products(smi: str) -> tuple[list[str], list[str]]:
+    """ Get the reactants and products from a reaction SMILES string
+
+    Multiple reactants will be returned as one combined SMILES string
+    Returns `None` if it isn't a reaction
+
+    :param smi: A reaction SMILES string
+    :returns: The SMILES strings for the reactants and products
+    """
+    return reaction_reactants(smi), reaction_products(smi)
+
+
 # # properties
 def parse_connected_molecule_properties(smi):
     """ Parse all properties from a SMILES string