#1440 Add support for query features in MOL

Fix UT
epam · Dec 28, 2023 · fa626ac · fa626ac
1 parent a391844
commit fa626ac
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Showing 3 changed files with 18 additions and 4 deletions.
diff --git a/api/tests/integration/ref/basic/check_query.py.out b/api/tests/integration/ref/basic/check_query.py.out
@@ -645,17 +645,19 @@ Check query for bond 21 returns 0
     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
     0.0000    0.0000    0.0000 C   0  0  0  2  0  3  0  0  0  0  0  0
     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0000    0.0000    0.0000 A   0  0  0  2  0  0  0  0  0  0  0  0
-    0.0000    0.0000    0.0000 A   0  0  0  2  0  0  0  0  0  0  0  0
+    0.0000    0.0000    0.0000 L   0  0  0  2  0  0  0  0  0  0  0  0
+    0.0000    0.0000    0.0000 L   0  0  0  2  0  0  0  0  0  0  0  0
     0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  6  0  0  0  0
   2  3  6  0  0  0  0
   3  4  6  0  0  0  0
   4  5  6  0  0  0  0
   5  6  6  0  0  0  0
   6  1  6  0  0  0  0
+M  ALS   4  3 T Cl  Br  I   
+M  ALS   5  3 F C   N   F   
 M  MRV SMA   2 [#6;Hh1X3R1r6a]
-M  MRV SMA   4 [!Cl;!Br;!I;a;R1;h1;H]
+M  MRV SMA   4 [!#17;!#35;!#53;Hh1R1a]
 M  MRV SMA   5 [#6,#7,#9;Hh1R1r6a]
 M  END
 
diff --git a/core/indigo-core/molecule/query_molecule.h b/core/indigo-core/molecule/query_molecule.h
@@ -396,6 +396,8 @@ namespace indigo
         Atom* releaseAtom(int idx);
         void resetAtom(int idx, Atom* atom);
 
+        static bool isAtomProperty(OpType type);
+
         Bond& getBond(int idx);
         Bond* releaseBond(int idx);
         void resetBond(int idx, Bond* bond);

diff --git a/core/indigo-core/molecule/src/query_molecule.cpp b/core/indigo-core/molecule/src/query_molecule.cpp
@@ -26,6 +26,11 @@
 
 using namespace indigo;
 
+bool QueryMolecule::isAtomProperty(OpType type)
+{
+    return (type > ATOM_PSEUDO && type <= ATOM_CHIRALITY);
+}
+
 QueryMolecule::QueryMolecule() : spatial_constraints(*this)
 {
 }
@@ -2654,7 +2659,7 @@ bool QueryMolecule::_isAtomOrListAndProps(Atom* p_query_atom, std::vector<std::u
             neg = is_neg;
             return true;
         }
-        else if (!is_neg && p_query_atom_child->type > ATOM_NUMBER && p_query_atom_child->type <= ATOM_CHIRALITY) // atom property, no negative props here
+        else if (!is_neg && isAtomProperty(p_query_atom_child->type)) // atom property, no negative props here
         {
             properties[p_query_atom_child->type] = std::unique_ptr<Atom>(p_query_atom_child->clone());
             return true;
@@ -2686,6 +2691,11 @@ bool QueryMolecule::_isAtomOrListAndProps(Atom* p_query_atom, std::vector<std::u
         std::map<int, std::unique_ptr<Atom>> collected_properties;
         if (_isAtomOrListAndProps(p_query_atom_child, collected, is_neg, collected_properties))
         {
+            if (isAtomProperty(p_query_atom_child->type))
+            {
+                properties[p_query_atom_child->type] = std::unique_ptr<Atom>(p_query_atom_child->clone());
+                continue;
+            }
             if (list.size() > 0 && is_neg != neg) // allowed only one list type in set - positive or negative
                 return false;
             neg = is_neg;