v4.0.0

.github/workflows/gui-tests.yml

@@ -0,0 +1,40 @@
+name: GUI tests
+
+on:
+  pull_request:
+    branches: [main, dev]
+    paths:
+      - "gui/**"
+
+defaults:
+  run:
+    working-directory: gui/src/client
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-node@v4
+        with:
+          node-version: "20"
+          cache: "npm"
+          cache-dependency-path: gui/src/client/package-lock.json
+
+      - name: Install dependencies
+        run: npm ci
+
+      - name: Type-check
+        run: npx tsc --noEmit
+
+      - name: Lint
+        run: npx eslint src --ext .ts,.tsx,.js
+
+      - name: Test
+        run: npm test -- --watchAll=false
+        env:
+          CI: true
+
+      - name: Build
+        run: npm run build

.github/workflows/python-tests.yml

@@ -0,0 +1,24 @@
+name: Python tests
+
+on:
+  pull_request:
+    branches: [main, dev]
+    paths:
+      - "src/**"
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.10"
+          cache: "pip"
+
+      - name: Install package with dev dependencies
+        run: pip install -e ".[dev]"
+
+      - name: Run tests
+        run: pytest -q

README.md

@@ -11,14 +11,16 @@
 </h1>
 
 <p align="center">
-    <a href="https://github.com/MolTools/RetroMol/actions/workflows/tests.yml">
-      <img alt="testing & quality" src="https://github.com/MolTools/RetroMol/actions/workflows/tests.yml/badge.svg" /></a>
+    <a href="https://github.com/MolTools/RetroMol/actions/workflows/gui-tests.yml">
+      <img alt="GUI tests" src="https://github.com/MolTools/RetroMol/actions/workflows/gui-tests.yml/badge.svg?event=pull_request" /></a>
+    <a href="https://github.com/MolTools/RetroMol/actions/workflows/python-tests.yml">
+      <img alt="Python tests" src="https://github.com/MolTools/RetroMol/actions/workflows/python-tests.yml/badge.svg?event=pull_request" /></a>
     <a href="https://pypi.org/project/retromol">
       <img alt="PyPI" src="https://img.shields.io/pypi/v/retromol" /></a>
     <a href="https://pypi.org/project/retromol">
       <img alt="PyPI - Python Version" src="https://img.shields.io/pypi/pyversions/retromol" /></a>
      <a href="https://doi.org/10.5281/zenodo.17555655">
-      <img src="https://zenodo.org/badge/DOI/10.5281/zenodo.17555655.svg" alt="DOI" /></a>
+      <img src="https://img.shields.io/badge/DOI-10.5281%2Fzenodo.17555655-blue.svg" alt="DOI" /></a>
 </p>
 
 RetroMol is retrosynthetic parsing and fingerprinting tool for modular natural products. 

gui/src/client/craco.config.js

@@ -1,20 +1 @@
-module.exports = {
-  webpack: {
-    configure: (config) => {
-      // Remove both the TypeScript checker and CRA’s ESLint plugin just in case
-      const kill = new Set([
-        'ForkTsCheckerWebpackPlugin', // TS type checker
-        'ESLintPlugin',               // eslint-webpack-plugin
-        'ESLintWebpackPlugin'         // alt name on some setups
-      ]);
-
-      // Log plugins so you can confirm removal the first time
-      console.log('CRA plugins:', (config.plugins || []).map(p => p?.constructor?.name));
-
-      config.plugins = (config.plugins || []).filter(
-        (p) => !kill.has(p?.constructor?.name)
-      );
-      return config;
-    },
-  },
-};
+module.exports = {};