fixed implicit hydrogens calculation

cimm-kzn · Jun 27, 2021 · 9521aaa · 9521aaa
1 parent 7f52426
commit 9521aaa
Showing 1 changed file with 2 additions and 7 deletions.
diff --git a/CGRtools/containers/molecule.py b/CGRtools/containers/molecule.py
@@ -79,12 +79,7 @@ def add_atom(self, atom: Union[Element, int, str], *args, charge=0, is_radical=F
             except ValenceError:
                 self._hydrogens[_map] = None
             else:
-                for s, d, h in rules:
-                    if h and not s:
-                        self._hydrogens[_map] = h
-                        break
-                else:
-                    self._hydrogens[_map] = 0
+                self._hydrogens[_map] = rules[0][2]  # first rule without neighbors
         else:
             self._hydrogens[_map] = 0
         return _map
@@ -541,7 +536,7 @@ def _calc_implicit(self, n: int):
                 self._hydrogens[n] = None
                 return
             for s, d, h in rules:
-                if h and s.issubset(explicit_dict) and all(explicit_dict[k] >= c for k, c in d.items()):
+                if s.issubset(explicit_dict) and all(explicit_dict[k] >= c for k, c in d.items()):
                     self._hydrogens[n] = h
                     return
         self._hydrogens[n] = 0