sapiopycommons 2025.7.2a579__tar.gz → 2025.7.8a581__tar.gz

{sapiopycommons-2025.7.2a579 → sapiopycommons-2025.7.8a581}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: sapiopycommons
-Version: 2025.7.2a579
+Version: 2025.7.8a581
 Summary: Official Sapio Python API Utilities Package
 Project-URL: Homepage, https://github.com/sapiosciences
 Author-email: Jonathan Steck <jsteck@sapiosciences.com>, Yechen Qiao <yqiao@sapiosciences.com>

{sapiopycommons-2025.7.2a579 → sapiopycommons-2025.7.8a581}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "sapiopycommons"
-version='2025.07.02a579'
+version='2025.07.08a581'
 authors = [
     { name="Jonathan Steck", email="jsteck@sapiosciences.com" },
     { name="Yechen Qiao", email="yqiao@sapiosciences.com" },

{sapiopycommons-2025.7.2a579 → sapiopycommons-2025.7.8a581}/src/sapiopycommons/chem/ps_commons.py

@@ -46,7 +46,7 @@ class SerializableMoleculeMatch:
     _matching_molecule_file: str
     _query_molecule: IndigoObject
     _matching_molecule: IndigoObject
-    _record_id: int # Only when received from Sapio.
+    _record_id: int  # Only when received from Sapio.
 
     @property
     def record_id(self) -> int:
@@ -59,6 +59,22 @@ class SerializableMoleculeMatch:
     def __str__(self):
         return json.dumps(self.to_json())
 
+    def __hash__(self):
+        return hash(self._query_molecule.smarts())
+
+    def __eq__(self, other):
+        if not isinstance(other, SerializableMoleculeMatch):
+            return False
+        if self._query_atom_to_atom == other._query_atom_to_atom and \
+                self._query_bond_to_bond == other._query_bond_to_bond and \
+                self._query_molecule_file == other._query_molecule_file and \
+                self._matching_molecule_file == other._matching_molecule_file and \
+                self._record_id == other._record_id:
+            return True
+        if self._query_molecule.smarts() != other._query_molecule.smarts():
+            return False
+        return are_symmetrical_subs(self, other)
+
     def mapAtom(self, atom: IndigoObject) -> IndigoObject | None:
         if not self._query_atom_to_atom or atom.index() not in self._query_atom_to_atom:
             return None
@@ -378,4 +394,62 @@ def get_used_reactants_for_match(
             ret.append(found)
         else:
             return []
-    return ret
+    return ret
+
+
+def are_symmetrical_subs(match1: SerializableMoleculeMatch, match2: SerializableMoleculeMatch) -> bool:
+    """
+    Check if two SerializableMoleculeMatch objects are symmetrical.
+    That is, if we only get the atoms and bonds in the mapping, the two molecules are identical.
+    :param match1: The first SerializableMoleculeMatch object.
+    :param match2: The second SerializableMoleculeMatch object.
+    :return: True if the matches are symmetrical, False otherwise.
+    """
+    match1_test = match1.get_matched_molecule_copy()
+    match1_atom_indexes = set(match1._query_atom_to_atom.values())
+    match1_bond_indexes = set(match1._query_bond_to_bond.values())
+    atom_delete_list: list[int] = []
+    atom_mirror_list: list[int] = []
+    bond_delete_list: list[int] = []
+    bond_mirror_list: list[int] = []
+    for atom in match1_test.iterateAtoms():
+        if atom.index() not in match1_atom_indexes:
+            atom_delete_list.append(atom.index())
+        else:
+            atom_mirror_list.append(atom.index())
+    for bond in match1_test.iterateBonds():
+        if bond.index() not in match1_bond_indexes:
+            bond_delete_list.append(bond.index())
+        else:
+            bond_mirror_list.append(bond.index())
+    match1_test.removeBonds(bond_delete_list)
+    match1_test.removeAtoms(atom_delete_list)
+    match1_mirror_test = match1.get_matched_molecule_copy()
+    match1_mirror_test.removeBonds(bond_mirror_list)
+    match1_mirror_test.removeAtoms(atom_mirror_list)
+
+    match2_test = match2.get_matched_molecule_copy()
+    match2_atom_indexes = set(match2._query_atom_to_atom.values())
+    match2_bond_indexes = set(match2._query_bond_to_bond.values())
+    atom_delete_list = []
+    bond_delete_list = []
+    atom_mirror_list = []
+    bond_mirror_list = []
+    for atom in match2_test.iterateAtoms():
+        if atom.index() not in match2_atom_indexes:
+            atom_delete_list.append(atom.index())
+        else:
+            atom_mirror_list.append(atom.index())
+    for bond in match2_test.iterateBonds():
+        if bond.index() not in match2_bond_indexes:
+            bond_delete_list.append(bond.index())
+        else:
+            bond_mirror_list.append(bond.index())
+    match2_test.removeBonds(bond_delete_list)
+    match2_test.removeAtoms(atom_delete_list)
+    match2_mirror_test = match2.get_matched_molecule_copy()
+    match2_mirror_test.removeBonds(bond_mirror_list)
+    match2_mirror_test.removeAtoms(atom_mirror_list)
+
+    return match1_test.canonicalSmiles() == match2_test.canonicalSmiles() and \
+        match1_mirror_test.canonicalSmiles() == match2_mirror_test.canonicalSmiles()