Merge pull request #22 from ncats/render_single

Render single atoms

pom.xml

@@ -24,7 +24,7 @@
 
     <groupId>gov.nih.ncats</groupId>
     <artifactId>molwitch-renderer</artifactId>
-    <version>1.0.16</version>
+    <version>1.0.17</version>
 
     <name>Molwitch Renderer</name>
 

src/main/java/gov/nih/ncats/molwitch/renderer/NchemicalRenderer.java

@@ -936,6 +936,10 @@ public void renderChem(Graphics2D g9, Chemical c, int x, int y, int width, int h
 				}
 			}
 
+			//MM experiment 30 May 2024
+			if(ca.getBonds().size()==0) {
+				forceDraw = true;
+			}
 			if (!attatch.equals("")) {
 				attachments.add(attatch);
 				if (ca.getBondCount() == 0) {

src/test/java/gov/nih/ncats/molwitch/renderer/TestRendering.java

@@ -372,5 +372,27 @@ public void testBoundCalc() throws Exception{
         });
     }
 
+    @Test
+    public void renderSingleAtom0Valence() throws Exception{
+        String folder ="images\\";
+        ChemicalRenderer renderer = new ChemicalRenderer();
+        String name = "4XYU5U00C4";
+        Chemical c = Chemical.parseMol(new File(getClass().getResource( "/" + name + ".mol").getFile()));
+        File renderedImageFile = new File(folder + "/" + MolWitch.getModuleName() +"_" + name + ".png");
+        ImageIO.write(renderer.createImage(c, 600), "PNG", renderedImageFile);
+        Assert.assertTrue(renderedImageFile.length()> 4000);
+    }
+
+    @Test
+    public void renderSingleAtomNoValence() throws Exception{
+        String folder ="images\\";
+        ChemicalRenderer renderer = new ChemicalRenderer();
+        String name = "4XYU5U00C4_no_valence";
+        Chemical c = Chemical.parseMol(new File(getClass().getResource(  "/" + name + ".mol").getFile()));
+        File renderedImageFile =new File(folder + MolWitch.getModuleName() +"_" + name + ".png");
+        ImageIO.write(renderer.createImage(c, 600), "PNG", renderedImageFile);
+        Assert.assertTrue(renderedImageFile.length()> 4000);
+    }
+
 }
 

src/test/resources/4XYU5U00C4.mol

@@ -0,0 +1,6 @@
+
+  Marvin  01132105152D          
+
+  1  0  0  0  0  0            999 V2000
+    1.7167   -1.6208    0.0000 C   0  0  0  0  0 15  0  0  0  0  0  0
+M  END

src/test/resources/4XYU5U00C4_no_valence.mol

@@ -0,0 +1,6 @@
+
+
+
+  1  0  0  0  0  0  0  0  0  0999 V2000
+    7.9279   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+M  END