sssr fixed for disconnected graphs.

cimm-kzn · Feb 21, 2019 · 5982051 · 5982051
1 parent fd88c50
commit 5982051
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Showing 2 changed files with 35 additions and 2 deletions.
diff --git a/CGRtools/algorithms/sssr.py b/CGRtools/algorithms/sssr.py
@@ -34,7 +34,7 @@ def sssr(self):
         if len(adj) < 3:
             return []
 
-        atoms = {x for x, y in adj.items() if len(y)}  # ignore isolated atoms
+        atoms = {x for x, y in adj.items() if y}  # ignore isolated atoms
         terminals = {x for x, y in adj.items() if len(y) == 1}
         if terminals:
             bubble = terminals
@@ -48,7 +48,7 @@ def sssr(self):
         if not atoms:
             return []
 
-        n_sssr = self.bonds_count - len(self) + 1
+        n_sssr = sum(1 for x in atoms for _ in adj[x].keys() & atoms) // 2 - len(atoms) + 1
         terminated = {}
         tail = atoms.pop()
         next_stack = {x: [[tail, x]] for x in adj[tail].keys() & atoms}

diff --git a/test/cycle.sdf b/test/cycle.sdf
@@ -292,4 +292,37 @@ $$$$
   3  8  1  0  0  0  0
   8  7  1  0  0  0  0
 M  END
+$$$$
+
+
+
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+    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0 13  0  0
+    1.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0 14  0  0
+    2.0000    0.0000    0.0000 Ru  0  0  0  0  0  0  0  0  0 15  0  0
+    3.0000    0.0000    0.0000 Ru  0  0  0  0  0  0  0  0  0 16  0  0
+    4.0000    0.0000    0.0000 Ru  0  0  0  0  0  0  0  0  0 17  0  0
+  1  2  3  0  0  0  0
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+  8 10  1  0  0  0  0
+  8 11  1  0  0  0  0
+  9 12  2  0  0  0  0
+M  END
 $$$$