From 2a680bce4b8333f46e779baca4dd41db3bd639a2 Mon Sep 17 00:00:00 2001
From: RicardoSilvestr <ricardom.silvestr@hes-so.ch>
Date: Wed, 23 Aug 2023 14:38:56 +0200
Subject: [PATCH] feat: getProductsTrees in order to get products tree only
 when necessary

---
 .../__snapshots__/applyReactions.test.js.snap |  2 ++
 src/reaction/__tests__/applyReactions.test.js | 28 ++++++++++++++++---
 src/reaction/applyReactions.js                | 14 ++++++++--
 3 files changed, 38 insertions(+), 6 deletions(-)

diff --git a/src/reaction/__tests__/__snapshots__/applyReactions.test.js.snap b/src/reaction/__tests__/__snapshots__/applyReactions.test.js.snap
index 598932e..dac0b6c 100644
--- a/src/reaction/__tests__/__snapshots__/applyReactions.test.js.snap
+++ b/src/reaction/__tests__/__snapshots__/applyReactions.test.js.snap
@@ -32143,6 +32143,8 @@ M  END
 }
 `;
 
+exports[`applyReactions > ethanol with limitReactions:5 and products false 1`] = `undefined`;
+
 exports[`applyReactions > ethylene glycol 1`] = `
 {
   "charge": 0,
diff --git a/src/reaction/__tests__/applyReactions.test.js b/src/reaction/__tests__/applyReactions.test.js
index 9082a73..1839e4a 100644
--- a/src/reaction/__tests__/applyReactions.test.js
+++ b/src/reaction/__tests__/applyReactions.test.js
@@ -11,7 +11,7 @@ describe('applyReactions', () => {
     const { trees, products, stats } = applyReactions(
       [ethanol],
       reactionsDatabase,
-      {},
+      { getProductsTrees: true },
     );
     expect(stats.counter).toBe(32);
     removeCoordinates(trees, products);
@@ -35,7 +35,7 @@ describe('applyReactions', () => {
     const { trees, products, stats } = applyReactions(
       [ethanol],
       reactionsDatabase,
-      { limitReactions: 5 },
+      { limitReactions: 5, getProductsTrees: true },
     );
 
     expect(stats.counter).toBe(5);
@@ -50,10 +50,27 @@ describe('applyReactions', () => {
     expect(firstProduct.mf).toBe('C2H6S');
     expect(firstProduct.children).toHaveLength(0);
   });
+  it('ethanol with limitReactions:5 and products false', () => {
+    const ethanol = Molecule.fromSmiles('CCO');
+    const { trees, products, stats } = applyReactions(
+      [ethanol],
+      reactionsDatabase,
+      { limitReactions: 5, getProductsTrees: false },
+    );
 
+    expect(stats.counter).toBe(5);
+    removeCoordinates(trees, products);
+
+    expect(products[0]).toMatchSnapshot();
+
+    expect(trees).toHaveLength(2);
+    expect(products).toHaveLength(0);
+  });
   it('ethylene glycol', () => {
     const diol = Molecule.fromSmiles('OCCO');
-    const { trees, products } = applyReactions([diol], reactionsDatabase, {});
+    const { trees, products } = applyReactions([diol], reactionsDatabase, {
+      getProductsTrees: true,
+    });
     removeCoordinates(trees, products);
     expect(products[0]).toMatchSnapshot();
     expect(trees).toHaveLength(2);
@@ -80,7 +97,7 @@ describe('applyReactions', () => {
     const { trees, products } = applyReactions(
       [propanediol],
       reactionsDatabase,
-      {},
+      { getProductsTrees: true },
     );
     removeCoordinates(trees, products);
     expect(products[0]).toMatchSnapshot();
@@ -116,6 +133,7 @@ describe('applyReactions', () => {
       reactionsDatabase,
       {
         maxDepth: 1,
+        getProductsTrees: true,
       },
     );
     removeCoordinates(trees, products);
@@ -135,6 +153,7 @@ describe('applyReactions', () => {
       reactionsDatabase,
       {
         maxDepth: 5,
+        getProductsTrees: true,
       },
     );
 
@@ -163,6 +182,7 @@ describe('applyReactions', () => {
     const molecule = Molecule.fromSmiles('OCOCO');
     const { products } = applyReactions([molecule], reactionsDatabase, {
       maxDepth: 5,
+      getProductsTrees: true,
     });
     removeCoordinates(undefined, products);
     expect(products).toMatchSnapshot();
diff --git a/src/reaction/applyReactions.js b/src/reaction/applyReactions.js
index 4f53e9c..611efdb 100644
--- a/src/reaction/applyReactions.js
+++ b/src/reaction/applyReactions.js
@@ -7,13 +7,18 @@ import { groupTreesByProducts } from './utils/groupTreesByProducts.js';
  * @param {object} options options to apply the reaction
  * @param {number} [options.maxDepth=5] max depth of the recursion
  * @param {number} [options.limitReactions=5000] limit the number of reactions to apply
+ * @param {boolean} [options.getProductsTrees=false] if true, the returned object will have a products property with the products trees grouped by idCode else it will be an empty array
  * @returns {Object} The returned object has two properties:
  * - trees: the tree of reactions
  * - products: reactions trees grouped by product idCode
  */
 export function applyReactions(reactants, reactions, options = {}) {
   // Reaction are applied recursively until maximal tree depth is reached (default 10)
-  const { maxDepth = 5, limitReactions = 5000 } = options;
+  const {
+    maxDepth = 5,
+    limitReactions = 5000,
+    getProductsTrees = false,
+  } = options;
   const moleculesInfo = new Map();
   const processedMolecules = new Set();
   if (!reactants.length) {
@@ -44,7 +49,12 @@ export function applyReactions(reactants, reactions, options = {}) {
     }
     todoCurrentLevel = nexts.flat();
   } while (todoCurrentLevel.length > 0);
-  const products = groupTreesByProducts(trees);
+  let products;
+  if (getProductsTrees) {
+    products = groupTreesByProducts(trees);
+  } else {
+    products = [];
+  }
   return { trees, products, stats };
 }