fix: make named imports work from ESM

cheminfo · Oct 16, 2023 · bf3849f · bf3849f
1 parent 53dc895
commit bf3849f
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Showing 13 changed files with 120 additions and 20 deletions.
diff --git a/__tests__/library.js b/__tests__/library.js
@@ -1,11 +1,12 @@
 'use strict';
 
 const core = require('../core');
-const pretty = require('../dist/openchemlib-full.pretty');
 const full = require('../full');
+const pretty = require('../full.pretty');
 const minimal = require('../minimal');
 
 const minimalAPI = [
+  'default',
   'Molecule',
   'Reaction',
   'RingCollection',

diff --git a/benchmark/diastereoID.js b/benchmark/diastereoID.js
@@ -2,7 +2,7 @@
 
 const { getDiastereotopicAtomIDs } = require('openchemlib-utils');
 
-const { Molecule, version } = require('../dist/openchemlib-full');
+const { Molecule, version } = require('../full');
 
 async function doAll() {
   console.log('OCL version', version);

diff --git a/benchmark/molfile.js b/benchmark/molfile.js
@@ -2,8 +2,8 @@
 
 const Benchmark = require('benchmark');
 
-const OCLNew = require('../dist/openchemlib-full.pretty');
 const OCLOld = require('../distold/openchemlib-full.pretty');
+const OCLNew = require('../full.pretty');
 
 const idcode = 'enYXNH@MHDAELem`OCIILdhhdiheCDlieKDdefndZRVVjjfjjfjihJBbb@@@';
 const mol = OCLNew.Molecule.fromIDCode(idcode);

diff --git a/benchmark/sssearcher.js b/benchmark/sssearcher.js
@@ -2,8 +2,8 @@
 
 const Benchmark = require('benchmark');
 
-const OCLNew = require('../dist/openchemlib-full.pretty');
 const OCLOld = require('../distold/openchemlib-full.pretty');
+const OCLNew = require('../full.pretty');
 
 let benzeneFragmentNew = OCLNew.Molecule.fromSmiles('c1ccccc1');
 benzeneFragmentNew.setFragment(true);

diff --git a/benchmark/wikipedia.js b/benchmark/wikipedia.js
@@ -1,6 +1,6 @@
 'use strict';
 
-const { Molecule, version } = require('../dist/openchemlib-full');
+const { Molecule, version } = require('../full');
 
 async function doAll() {
   console.log('OCL version', version);

diff --git a/core.js b/core.js
@@ -1,3 +1,24 @@
 'use strict';
 
-module.exports = require('./dist/openchemlib-core.js');
+const OCL = require('./dist/openchemlib-core.js');
+
+exports.default = OCL;
+exports.CanonizerUtil = OCL.CanonizerUtil;
+exports.ConformerGenerator = OCL.ConformerGenerator;
+exports.DrugScoreCalculator = OCL.DrugScoreCalculator;
+exports.DruglikenessPredictor = OCL.DruglikenessPredictor;
+exports.ForceFieldMMFF94 = OCL.ForceFieldMMFF94;
+exports.Molecule = OCL.Molecule;
+exports.MoleculeProperties = OCL.MoleculeProperties;
+exports.Reaction = OCL.Reaction;
+exports.ReactionEncoder = OCL.ReactionEncoder;
+exports.Reactor = OCL.Reactor;
+exports.RingCollection = OCL.RingCollection;
+exports.SDFileParser = OCL.SDFileParser;
+exports.SSSearcher = OCL.SSSearcher;
+exports.SSSearcherWithIndex = OCL.SSSearcherWithIndex;
+exports.SmilesParser = OCL.SmilesParser;
+exports.ToxicityPredictor = OCL.ToxicityPredictor;
+exports.Transformer = OCL.Transformer;
+exports.Util = OCL.Util;
+exports.version = OCL.version;
diff --git a/examples/v3000/load.js b/examples/v3000/load.js
@@ -3,7 +3,7 @@
 const { readFileSync } = require('fs');
 const { join } = require('path');
 
-const { Molecule } = require('../../dist/openchemlib-full.pretty');
+const { Molecule } = require('../../full.pretty');
 
 const molfile = readFileSync(join(__dirname, 'molfile.txt'), 'utf8');
 const molecule = Molecule.fromMolfile(molfile);

diff --git a/full.js b/full.js
@@ -1,3 +1,27 @@
 'use strict';
 
-module.exports = require('./dist/openchemlib-full.js');
+const OCL = require('./dist/openchemlib-full.js');
+
+exports.default = OCL;
+exports.CanonizerUtil = OCL.CanonizerUtil;
+exports.ConformerGenerator = OCL.ConformerGenerator;
+exports.DrugScoreCalculator = OCL.DrugScoreCalculator;
+exports.DruglikenessPredictor = OCL.DruglikenessPredictor;
+exports.ForceFieldMMFF94 = OCL.ForceFieldMMFF94;
+exports.Molecule = OCL.Molecule;
+exports.MoleculeProperties = OCL.MoleculeProperties;
+exports.Reaction = OCL.Reaction;
+exports.ReactionEncoder = OCL.ReactionEncoder;
+exports.Reactor = OCL.Reactor;
+exports.RingCollection = OCL.RingCollection;
+exports.SDFileParser = OCL.SDFileParser;
+exports.SSSearcher = OCL.SSSearcher;
+exports.SSSearcherWithIndex = OCL.SSSearcherWithIndex;
+exports.SVGRenderer = OCL.SVGRenderer;
+exports.SmilesParser = OCL.SmilesParser;
+exports.StructureEditor = OCL.StructureEditor;
+exports.StructureView = OCL.StructureView;
+exports.ToxicityPredictor = OCL.ToxicityPredictor;
+exports.Transformer = OCL.Transformer;
+exports.Util = OCL.Util;
+exports.version = OCL.version;
diff --git a/full.pretty.js b/full.pretty.js
@@ -1,3 +1,27 @@
 'use strict';
 
-module.exports = require('./dist/openchemlib-full.pretty.js');
+const OCL = require('./dist/openchemlib-full.pretty.js');
+
+exports.default = OCL;
+exports.CanonizerUtil = OCL.CanonizerUtil;
+exports.ConformerGenerator = OCL.ConformerGenerator;
+exports.DrugScoreCalculator = OCL.DrugScoreCalculator;
+exports.DruglikenessPredictor = OCL.DruglikenessPredictor;
+exports.ForceFieldMMFF94 = OCL.ForceFieldMMFF94;
+exports.Molecule = OCL.Molecule;
+exports.MoleculeProperties = OCL.MoleculeProperties;
+exports.Reaction = OCL.Reaction;
+exports.ReactionEncoder = OCL.ReactionEncoder;
+exports.Reactor = OCL.Reactor;
+exports.RingCollection = OCL.RingCollection;
+exports.SDFileParser = OCL.SDFileParser;
+exports.SSSearcher = OCL.SSSearcher;
+exports.SSSearcherWithIndex = OCL.SSSearcherWithIndex;
+exports.SVGRenderer = OCL.SVGRenderer;
+exports.SmilesParser = OCL.SmilesParser;
+exports.StructureEditor = OCL.StructureEditor;
+exports.StructureView = OCL.StructureView;
+exports.ToxicityPredictor = OCL.ToxicityPredictor;
+exports.Transformer = OCL.Transformer;
+exports.Util = OCL.Util;
+exports.version = OCL.version;
diff --git a/minimal.js b/minimal.js
@@ -1,3 +1,14 @@
 'use strict';
 
-module.exports = require('./dist/openchemlib-minimal.js');
+const OCL = require('./dist/openchemlib-minimal.js');
+
+exports.default = OCL;
+exports.Molecule = OCL.Molecule;
+exports.Reaction = OCL.Reaction;
+exports.RingCollection = OCL.RingCollection;
+exports.SDFileParser = OCL.SDFileParser;
+exports.SSSearcher = OCL.SSSearcher;
+exports.SSSearcherWithIndex = OCL.SSSearcherWithIndex;
+exports.SmilesParser = OCL.SmilesParser;
+exports.Util = OCL.Util;
+exports.version = OCL.version;
diff --git a/scripts/build.js b/scripts/build.js
@@ -201,12 +201,12 @@ function compile(mode) {
   }
 }
 
-function build() {
+async function build() {
   let prom = [];
   fs.mkdirSync('dist', { recursive: true });
-  for (let k = 0; k < modules.length; k++) {
-    let mod = modules[k];
-    log(`Exporting module ${mod.name}`);
+  log('Exporting modules');
+  for (const mod of modules) {
+    log(`Exporting module ${mod.name}${suffix}`);
     let warDir = path.join('war', mod.war);
     let files = fs.readdirSync(warDir);
     let file;
@@ -230,7 +230,27 @@ function build() {
       }),
     );
   }
-  return Promise.all(prom);
+  await Promise.all(prom);
+
+  log('Creating ESM-compatible entry points');
+  for (const mod of modules) {
+    log(`Creating ESM-compatible entry point for module ${mod.name}${suffix}`);
+    const moduleInstance = require(`../dist/openchemlib-${mod.name}${suffix}.js`);
+    const moduleExports = Object.keys(moduleInstance).map(
+      (moduleExport) => `exports.${moduleExport} = OCL.${moduleExport};`,
+    );
+    const facade = `'use strict';
+
+const OCL = require('./dist/openchemlib-${mod.name}${suffix}.js');
+
+exports.default = OCL;
+${moduleExports.join('\n')}
+`;
+    fs.writeFileSync(
+      path.join(__dirname, `../${mod.name}${suffix}.js`),
+      facade,
+    );
+  }
 }
 
 function log(value) {

diff --git a/tests/test.mjs b/tests/test.mjs
@@ -1,4 +1,4 @@
-import OCL from '../dist/openchemlib-full.js';
+import OCL from '../full.js';
 
 let molecule = OCL.Molecule.fromSmiles('C[C@H](Cl)CC');
 molecule = OCL.Molecule.fromSmiles('CC=C(O)CC');

diff --git a/tests/transformer.mjs b/tests/transformer.mjs
@@ -1,13 +1,12 @@
-import OCL from '../dist/openchemlib-full.pretty.js';
-const { Molecule, Transformer } = OCL;
+import { Molecule, Transformer } from '../full.pretty.js';
 
-const reagent = OCL.Molecule.fromSmiles('CCO');
+const reagent = Molecule.fromSmiles('CCO');
 
 reagent.setFragment(true);
 for (let i = 0; i < 3; i++) {
   reagent.setAtomMapNo(i, i);
 }
-const product = OCL.Molecule.fromSmiles('C=C.O');
+const product = Molecule.fromSmiles('C=C.O');
 product.setFragment(true);
 for (let i = 0; i < 3; i++) {
   product.setAtomMapNo(i, i);