Query update!

added not in ring atom mark.

CGRtools/containers/query.py

@@ -297,8 +297,8 @@ def _validate_rings(rings):
         if rings is None:
             rings = ()
         elif isinstance(rings, int):
-            if rings < 3:
-                raise ValueError('rings should be greater or equal 3')
+            if rings < 3 and rings != 0:
+                raise ValueError('rings should be greater or equal 3. ring equal to zero is no ring atom mark')
             rings = (rings,)
         elif isinstance(rings, (tuple, list)):
             if not all(isinstance(n, int) for n in rings):

CGRtools/periodictable/element/query.py

@@ -212,8 +212,12 @@ def __eq__(self, other):
                     return False
                 if self.hybridization and other.hybridization not in self.hybridization:
                     return False
-                if self.ring_sizes and set(self.ring_sizes).isdisjoint(other.ring_sizes):
-                    return False
+                if self.ring_sizes:
+                    if self.ring_sizes[0]:
+                        if set(self.ring_sizes).isdisjoint(other.ring_sizes):
+                            return False
+                    elif other.ring_sizes:  # not in ring expected
+                        return False
                 if self.implicit_hydrogens and other.implicit_hydrogens not in self.implicit_hydrogens:
                     return False
                 if self.heteroatoms and other.heteroatoms not in self.heteroatoms:
@@ -287,8 +291,12 @@ def __eq__(self, other):
                     return False
                 if self.hybridization and other.hybridization not in self.hybridization:
                     return False
-                if self.ring_sizes and set(self.ring_sizes).isdisjoint(other.ring_sizes):
-                    return False
+                if self.ring_sizes:
+                    if self.ring_sizes[0]:
+                        if set(self.ring_sizes).isdisjoint(other.ring_sizes):
+                            return False
+                    elif other.ring_sizes:  # not in ring expected
+                        return False
                 if self.implicit_hydrogens and other.implicit_hydrogens not in self.implicit_hydrogens:
                     return False
                 if self.heteroatoms and other.heteroatoms not in self.heteroatoms:
@@ -332,8 +340,12 @@ def __eq__(self, other):
                     return False
                 if self.hybridization and other.hybridization not in self.hybridization:
                     return False
-                if self.ring_sizes and set(self.ring_sizes).isdisjoint(other.ring_sizes):
-                    return False
+                if self.ring_sizes:
+                    if self.ring_sizes[0]:
+                        if set(self.ring_sizes).isdisjoint(other.ring_sizes):
+                            return False
+                    elif other.ring_sizes:  # not in ring expected
+                        return False
                 if self.implicit_hydrogens and other.implicit_hydrogens not in self.implicit_hydrogens:
                     return False
                 if self.heteroatoms and other.heteroatoms not in self.heteroatoms: