Merge pull request #980 from parit/molToTitle

Propogating molecule id in svg to the corresponding title element
cdk · Jun 23, 2023 · 855b3ae · 855b3ae
2 parents 82d8098 + 7176da1
commit 855b3ae
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Showing 2 changed files with 47 additions and 1 deletion.
diff --git a/app/depict/src/main/java/org/openscience/cdk/depict/DepictionGenerator.java b/app/depict/src/main/java/org/openscience/cdk/depict/DepictionGenerator.java
@@ -682,8 +682,10 @@ private Bounds generateTitle(IChemObject chemObj, double scale) {
         if (title == null || title.isEmpty())
             return new Bounds();
         scale = 1 / scale * getParameterValue(RendererModel.TitleFontScale.class);
+        String refId = chemObj.getProperty(MarkedElement.ID_KEY);
+        String classStr = refId != null ? ("title " + refId) : "title";
         return new Bounds(MarkedElement.markup(StandardGenerator.embedText(font, title, getParameterValue(RendererModel.TitleColor.class), scale),
-                                               "title"));
+                                               classStr));
     }
 
     private Bounds generateReactionConditions(IReaction chemObj, Color fg, double scale) {

diff --git a/app/depict/src/test/java/org/openscience/cdk/depict/DepictionTest.java b/app/depict/src/test/java/org/openscience/cdk/depict/DepictionTest.java
@@ -25,11 +25,23 @@
 
 import org.junit.jupiter.api.Assertions;
 import org.junit.jupiter.api.Test;
+import org.openscience.cdk.CDKConstants;
 import org.openscience.cdk.exception.CDKException;
 import org.openscience.cdk.interfaces.IAtomContainer;
+import org.openscience.cdk.interfaces.IReaction;
 import org.openscience.cdk.silent.SilentChemObjectBuilder;
 import org.openscience.cdk.smiles.SmilesParser;
 
+import java.io.IOException;
+import java.nio.file.Files;
+import java.nio.file.Paths;
+import java.util.ArrayList;
+import java.util.Arrays;
+import java.util.List;
+import java.util.stream.Collectors;
+import java.util.stream.Stream;
+
+
 class DepictionTest {
 
     @Test
@@ -80,4 +92,36 @@ void depictAsSvg() throws CDKException {
         Assertions.assertEquals("<!DOCTYPE svg PUBLIC \"-//W3C//DTD SVG 1.1//EN\" \"http://www.w3.org/Graphics/SVG/1.1/DTD/svg11.dtd\">", lines[1]);
     }
 
+    @Test
+    void connectMolWithTitlesInSvg() throws CDKException
+    {
+        final SmilesParser smilesParser = new SmilesParser(SilentChemObjectBuilder.getInstance());
+        IReaction rxn = smilesParser.parseReactionSmiles("O.CCCCC(N)=O>>[NH4+].CCCCC([O-])=O");
+        int count = 0;
+        for(IAtomContainer reactant : rxn.getReactants().atomContainers()) {
+            reactant.setProperty(CDKConstants.TITLE, "Reactant-" + ++count);
+        }
+        count = 0;
+        for(IAtomContainer agent : rxn.getAgents().atomContainers()) {
+            agent.setProperty(CDKConstants.TITLE, "Agent-" + ++count);
+        }
+        count = 0;
+        for(IAtomContainer product : rxn.getProducts().atomContainers()) {
+            product.setProperty(CDKConstants.TITLE, "Product-" + ++count);
+        }
+        DepictionGenerator dg = new DepictionGenerator().withMolTitle();
+        String[] targetLines = dg.depict(rxn).toSvgStr("px").split("\n");
+
+        List<String> stringsToFind = Arrays.asList(
+            "<g class='title mol1'>",
+            "<g class='title mol2'>",
+            "<g class='title mol3'>",
+            "<g class='title mol4'>"
+        );
+        List<String> foundmatches =
+            Stream.of(targetLines)
+                .map(el -> el.trim())
+                .filter(el -> stringsToFind.indexOf(el) != -1).collect(Collectors.toList());
+        Assertions.assertIterableEquals(stringsToFind, foundmatches);
+    }
 }