fix: deal correctly with non matching reactions (#181)

cheminfo · Nov 14, 2023 · 74e337e · 74e337e
1 parent 7221d9a
commit 74e337e
Show file tree

Hide file tree

Showing 2 changed files with 18 additions and 0 deletions.
diff --git a/__tests__/Reactor.test.js b/__tests__/Reactor.test.js
@@ -9,6 +9,20 @@ const { Reactor, Molecule, Reaction, ReactionEncoder } = require('../core');
 // Currently we generate RXN files using ChemDraw
 
 describe('Reactor class', () => {
+  it('impossible water loss', () => {
+    const reaction = ReactionEncoder.decode(
+      'eMHAIhH!eF@HhP#QF Qd#!R_vq?DqtJ_@ !R@Fp]Agp',
+    );
+
+    const reactor = new Reactor(reaction);
+
+    const match = reactor.setReactant(0, Molecule.fromSmiles('C=C(O)C(C)(C)C'));
+    expect(match).toStrictEqual(true);
+
+    const products = reactor.getProducts();
+    expect(products).toHaveLength(0);
+  });
+
   it('deshydratation', () => {
     const reaction = ReactionEncoder.decode(
       'eMHAIhH!eF@HhP#QF Qd#!R_vq?DqtJ_@ !R@Fp]Agp',

diff --git a/src/com/actelion/research/gwt/core/JSReactor.java b/src/com/actelion/research/gwt/core/JSReactor.java
@@ -23,6 +23,10 @@ public boolean setReactant(int no, JSMolecule reactant) {
   public JSMolecule[][] getProducts() {
     StereoMolecule[][] products = reactor.getProducts();
 
+    if (products == null || products.length == 0) {
+      return new JSMolecule[0][0];
+    }
+
     JSMolecule[][] jsProducts = new JSMolecule[products.length][products[0].length];
 
     for (int i = 0; i < products.length; i++) {