feat: Option to specify hose codes min / maxSphereSize in TopicMolecule

cheminfo · May 8, 2024 · 8e75bd5 · 8e75bd5
1 parent 4c4321b
commit 8e75bd5
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Showing 4 changed files with 530 additions and 12 deletions.
diff --git a/src/topic/TopicMolecule.ts b/src/topic/TopicMolecule.ts
@@ -2,6 +2,7 @@ import type { Molecule } from 'openchemlib';
 
 import { getConnectivityMatrix } from '../util/getConnectivityMatrix.js';
 
+import { HoseCodesOptions } from './HoseCodesOptions.js';
 import { getCanonizedDiaIDs } from './getCanonizedDiaIDs';
 import { getCanonizedHoseCodes } from './getCanonizedHoseCodes';
 import { getDiaIDsAndInfo } from './getDiaIDsAndInfo';
@@ -24,11 +25,13 @@ export class TopicMolecule {
   private readonly originalMolecule: Molecule;
   molecule: Molecule;
   idCode: string;
+  options: HoseCodesOptions;
 
   private cache: any;
 
-  constructor(molecule: Molecule) {
+  constructor(molecule: Molecule, options: HoseCodesOptions = {}) {
     this.originalMolecule = molecule;
+    this.options = options;
     this.idCode = molecule.getIDCode();
     this.molecule = this.originalMolecule.getCompactCopy();
     this.molecule.ensureHelperArrays(

diff --git a/src/topic/__tests__/TopicMolecule.test.js b/src/topic/__tests__/TopicMolecule.test.js
@@ -183,6 +183,19 @@ describe('TopicMolecule', () => {
     expect(hoses).toMatchSnapshot();
     expect(hoses[3]).toStrictEqual(hoses[4]);
     expect(hoses).toMatchSnapshot();
+    expect(hoses[0]).toHaveLength(5);
+  });
+
+  it('ethanol with max sphere size', () => {
+    const molecule = Molecule.fromSmiles('CCO');
+    const topicMolecule = new TopicMolecule(molecule, { maxSphereSize: 5 });
+
+    const hoses = topicMolecule.hoseCodes;
+    expect(hoses).toHaveLength(9);
+    expect(hoses).toMatchSnapshot();
+    expect(hoses[3]).toStrictEqual(hoses[4]);
+    expect(hoses).toMatchSnapshot();
+    expect(hoses[3]).toHaveLength(6);
   });
 
   it('2-chlorobutane', () => {