Pyoverdin problem

privrja · Apr 25, 2021 · d911780 · d911780
1 parent 3319f3b
commit d911780
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Showing 2 changed files with 11 additions and 0 deletions.
diff --git a/src/Smiles/Node.php b/src/Smiles/Node.php
@@ -157,6 +157,11 @@ public function setDigits(array $arDigits): void {
      * @param Digit $digit
      */
     public function addDigit(Digit $digit): void {
+        foreach ($this->arDigits as $dig) {
+            if ($dig->getDigit() === $digit->getDigit()) {
+                return;
+            }
+        }
         $this->arDigits[] = $digit;
     }
 

diff --git a/tests/Smiles/UniqueSmilesTest.php b/tests/Smiles/UniqueSmilesTest.php
@@ -278,4 +278,10 @@ public function testCyclicAromatic2() {
         $this->assertEquals('NC(CC1=CNC=N1)C(O)=O', $smiles);
     }
 
+    public function testPyoverdinD() {
+        $graph = new Graph('CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)O)C(C)O)O');
+        $smiles = $graph->getUniqueSmiles();
+        $this->assertEquals('CC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3=C(NC(=O)CCC(O)=O)C=C4C=C(O)C(=O)C=C4N23)C(C)O', $smiles);
+    }
+
 }