smiles-js 2.1.0 → 2.2.0

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Files changed (34) hide show
  1. package/docs/smiles.peggy +215 -0
  2. package/package.json +1 -1
  3. package/src/decompiler.js +209 -49
  4. package/src/decompiler.test.js +232 -60
  5. package/src/fragment.test.js +7 -2
  6. package/src/method-attachers.js +8 -8
  7. package/test-integration/__snapshots__/acetaminophen.test.js.snap +20 -0
  8. package/test-integration/__snapshots__/adjuvant-analgesics.test.js.snap +62 -0
  9. package/test-integration/__snapshots__/cholesterol-drugs.test.js.snap +261 -0
  10. package/test-integration/__snapshots__/dexamethasone.test.js.snap +31 -0
  11. package/test-integration/__snapshots__/endocannabinoids.test.js.snap +77 -0
  12. package/test-integration/__snapshots__/endogenous-opioids.test.js.snap +1116 -0
  13. package/test-integration/__snapshots__/hypertension-medication.test.js.snap +69 -0
  14. package/test-integration/__snapshots__/local-anesthetics.test.js.snap +97 -0
  15. package/test-integration/__snapshots__/nsaids-otc.test.js.snap +60 -0
  16. package/test-integration/__snapshots__/nsaids-prescription.test.js.snap +113 -0
  17. package/test-integration/__snapshots__/opioids.test.js.snap +109 -0
  18. package/test-integration/__snapshots__/steroids.test.js.snap +379 -0
  19. package/test-integration/acetaminophen.test.js +15 -3
  20. package/test-integration/adjuvant-analgesics.test.js +43 -7
  21. package/test-integration/cholesterol-drugs.test.js +88 -22
  22. package/test-integration/dexamethasone.test.js +8 -2
  23. package/test-integration/endocannabinoids.test.js +48 -12
  24. package/test-integration/endogenous-opioids.smiles.js +32 -0
  25. package/test-integration/endogenous-opioids.test.js +192 -0
  26. package/test-integration/hypertension-medication.test.js +32 -8
  27. package/test-integration/local-anesthetics.smiles.js +33 -0
  28. package/test-integration/local-anesthetics.test.js +64 -16
  29. package/test-integration/nsaids-otc.test.js +40 -10
  30. package/test-integration/nsaids-prescription.test.js +72 -18
  31. package/test-integration/opioids.test.js +56 -14
  32. package/test-integration/steroids.test.js +112 -28
  33. package/test-integration/utils.js +4 -2
  34. package/todo +2 -1
package/test-integration/acetaminophen.test.js CHANGED
@@ -19,6 +19,12 @@ describe('Acetaminophen Integration Test', () => {
19
19
  expect(code).toMatchSnapshot();
20
20
  });
21
21
 
22
+ test('generates valid verbose code via toCode()', () => {
23
+ const ast = parse(ACETAMINOPHEN_SMILES);
24
+ const code = ast.toCode('v', { verbose: true });
25
+ expect(code).toMatchSnapshot();
26
+ });
27
+
22
28
  test('generated code is valid JavaScript', () => {
23
29
  const ast = parse(ACETAMINOPHEN_SMILES);
24
30
  const code = ast.toCode('v');
@@ -26,14 +32,14 @@ describe('Acetaminophen Integration Test', () => {
26
32
 
27
33
  let factory;
28
34
  expect(() => {
29
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
35
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
30
36
  }).not.toThrow();
31
37
  expect(typeof factory).toBe('function');
32
38
  });
33
39
 
34
40
  test('codegen round-trip: generated code produces valid SMILES', () => {
35
41
  const ast = parse(ACETAMINOPHEN_SMILES);
36
- const code = ast.toCode('v');
42
+ const code = ast.toCode('v', { verbose: true });
37
43
  const executableCode = stripExports(code);
38
44
 
39
45
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -59,9 +65,15 @@ describe('Phenacetin Integration Test', () => {
59
65
  expect(code).toMatchSnapshot();
60
66
  });
61
67
 
68
+ test('generates valid verbose code via toCode()', () => {
69
+ const ast = parse(PHENACETIN_SMILES);
70
+ const code = ast.toCode('v', { verbose: true });
71
+ expect(code).toMatchSnapshot();
72
+ });
73
+
62
74
  test('codegen round-trip: generated code produces valid SMILES', () => {
63
75
  const ast = parse(PHENACETIN_SMILES);
64
- const code = ast.toCode('v');
76
+ const code = ast.toCode('v', { verbose: true });
65
77
  const executableCode = stripExports(code);
66
78
 
67
79
  const varMatch = code.match(/export const (v\d+) = /g);
package/test-integration/adjuvant-analgesics.test.js CHANGED
@@ -23,6 +23,12 @@ describe('Gabapentin Integration Test', () => {
23
23
  expect(code).toMatchSnapshot();
24
24
  });
25
25
 
26
+ test('generates valid verbose code via toCode()', () => {
27
+ const ast = parse(GABAPENTIN_SMILES);
28
+ const code = ast.toCode('v', { verbose: true });
29
+ expect(code).toMatchSnapshot();
30
+ });
31
+
26
32
  test('generated code is valid JavaScript', () => {
27
33
  const ast = parse(GABAPENTIN_SMILES);
28
34
  const code = ast.toCode('v');
@@ -30,14 +36,14 @@ describe('Gabapentin Integration Test', () => {
30
36
 
31
37
  let factory;
32
38
  expect(() => {
33
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
39
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
34
40
  }).not.toThrow();
35
41
  expect(typeof factory).toBe('function');
36
42
  });
37
43
 
38
44
  test('codegen round-trip: generated code produces valid SMILES', () => {
39
45
  const ast = parse(GABAPENTIN_SMILES);
40
- const code = ast.toCode('v');
46
+ const code = ast.toCode('v', { verbose: true });
41
47
  const executableCode = stripExports(code);
42
48
 
43
49
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -64,9 +70,15 @@ describe('Pregabalin Integration Test', () => {
64
70
  expect(code).toMatchSnapshot();
65
71
  });
66
72
 
73
+ test('generates valid verbose code via toCode()', () => {
74
+ const ast = parse(PREGABALIN_SMILES);
75
+ const code = ast.toCode('v', { verbose: true });
76
+ expect(code).toMatchSnapshot();
77
+ });
78
+
67
79
  test('codegen round-trip: generated code produces valid SMILES', () => {
68
80
  const ast = parse(PREGABALIN_SMILES);
69
- const code = ast.toCode('v');
81
+ const code = ast.toCode('v', { verbose: true });
70
82
  const executableCode = stripExports(code);
71
83
 
72
84
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -92,9 +104,15 @@ describe('Amitriptyline Integration Test', () => {
92
104
  expect(code).toMatchSnapshot();
93
105
  });
94
106
 
107
+ test('generates valid verbose code via toCode()', () => {
108
+ const ast = parse(AMITRIPTYLINE_SMILES);
109
+ const code = ast.toCode('v', { verbose: true });
110
+ expect(code).toMatchSnapshot();
111
+ });
112
+
95
113
  test('codegen round-trip: generated code produces valid SMILES', () => {
96
114
  const ast = parse(AMITRIPTYLINE_SMILES);
97
- const code = ast.toCode('v');
115
+ const code = ast.toCode('v', { verbose: true });
98
116
  const executableCode = stripExports(code);
99
117
 
100
118
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -121,9 +139,15 @@ describe('Duloxetine Integration Test', () => {
121
139
  expect(code).toMatchSnapshot();
122
140
  });
123
141
 
142
+ test('generates valid verbose code via toCode()', () => {
143
+ const ast = parse(DULOXETINE_SMILES);
144
+ const code = ast.toCode('v', { verbose: true });
145
+ expect(code).toMatchSnapshot();
146
+ });
147
+
124
148
  test('codegen round-trip: generated code produces valid SMILES', () => {
125
149
  const ast = parse(DULOXETINE_SMILES);
126
- const code = ast.toCode('v');
150
+ const code = ast.toCode('v', { verbose: true });
127
151
  const executableCode = stripExports(code);
128
152
 
129
153
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -150,9 +174,15 @@ describe('Carbamazepine Integration Test', () => {
150
174
  expect(code).toMatchSnapshot();
151
175
  });
152
176
 
177
+ test('generates valid verbose code via toCode()', () => {
178
+ const ast = parse(CARBAMAZEPINE_SMILES);
179
+ const code = ast.toCode('v', { verbose: true });
180
+ expect(code).toMatchSnapshot();
181
+ });
182
+
153
183
  test('codegen round-trip: generated code produces valid SMILES', () => {
154
184
  const ast = parse(CARBAMAZEPINE_SMILES);
155
- const code = ast.toCode('v');
185
+ const code = ast.toCode('v', { verbose: true });
156
186
  const executableCode = stripExports(code);
157
187
 
158
188
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -179,9 +209,15 @@ describe('Valproic Acid Integration Test', () => {
179
209
  expect(code).toMatchSnapshot();
180
210
  });
181
211
 
212
+ test('generates valid verbose code via toCode()', () => {
213
+ const ast = parse(VALPROIC_ACID_SMILES);
214
+ const code = ast.toCode('v', { verbose: true });
215
+ expect(code).toMatchSnapshot();
216
+ });
217
+
182
218
  test('codegen round-trip: generated code produces valid SMILES', () => {
183
219
  const ast = parse(VALPROIC_ACID_SMILES);
184
- const code = ast.toCode('v');
220
+ const code = ast.toCode('v', { verbose: true });
185
221
  const executableCode = stripExports(code);
186
222
 
187
223
  const varMatch = code.match(/export const (v\d+) = /g);
package/test-integration/cholesterol-drugs.test.js CHANGED
@@ -28,6 +28,12 @@ describe('Atorvastatin Integration Test', () => {
28
28
  expect(code).toMatchSnapshot();
29
29
  });
30
30
 
31
+ test('generates valid verbose code via toCode()', () => {
32
+ const ast = parse(ATORVASTATIN_SMILES);
33
+ const code = ast.toCode('v', { verbose: true });
34
+ expect(code).toMatchSnapshot();
35
+ });
36
+
31
37
  test('generated code is valid JavaScript', () => {
32
38
  const ast = parse(ATORVASTATIN_SMILES);
33
39
  const code = ast.toCode('v');
@@ -35,14 +41,14 @@ describe('Atorvastatin Integration Test', () => {
35
41
 
36
42
  let factory;
37
43
  expect(() => {
38
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
44
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
39
45
  }).not.toThrow();
40
46
  expect(typeof factory).toBe('function');
41
47
  });
42
48
 
43
49
  test('codegen round-trip: generated code produces valid SMILES', () => {
44
50
  const ast = parse(ATORVASTATIN_SMILES);
45
- const code = ast.toCode('v');
51
+ const code = ast.toCode('v', { verbose: true });
46
52
  const executableCode = stripExports(code);
47
53
 
48
54
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -68,6 +74,12 @@ describe('Simvastatin Integration Test', () => {
68
74
  expect(code).toMatchSnapshot();
69
75
  });
70
76
 
77
+ test('generates valid verbose code via toCode()', () => {
78
+ const ast = parse(SIMVASTATIN_SMILES);
79
+ const code = ast.toCode('v', { verbose: true });
80
+ expect(code).toMatchSnapshot();
81
+ });
82
+
71
83
  test('generated code is valid JavaScript', () => {
72
84
  const ast = parse(SIMVASTATIN_SMILES);
73
85
  const code = ast.toCode('v');
@@ -75,14 +87,14 @@ describe('Simvastatin Integration Test', () => {
75
87
 
76
88
  let factory;
77
89
  expect(() => {
78
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
90
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
79
91
  }).not.toThrow();
80
92
  expect(typeof factory).toBe('function');
81
93
  });
82
94
 
83
95
  test('codegen round-trip: generated code produces valid SMILES', () => {
84
96
  const ast = parse(SIMVASTATIN_SMILES);
85
- const code = ast.toCode('v');
97
+ const code = ast.toCode('v', { verbose: true });
86
98
  const executableCode = stripExports(code);
87
99
 
88
100
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -108,6 +120,12 @@ describe('Rosuvastatin Integration Test', () => {
108
120
  expect(code).toMatchSnapshot();
109
121
  });
110
122
 
123
+ test('generates valid verbose code via toCode()', () => {
124
+ const ast = parse(ROSUVASTATIN_SMILES);
125
+ const code = ast.toCode('v', { verbose: true });
126
+ expect(code).toMatchSnapshot();
127
+ });
128
+
111
129
  test('generated code is valid JavaScript', () => {
112
130
  const ast = parse(ROSUVASTATIN_SMILES);
113
131
  const code = ast.toCode('v');
@@ -115,14 +133,14 @@ describe('Rosuvastatin Integration Test', () => {
115
133
 
116
134
  let factory;
117
135
  expect(() => {
118
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
136
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
119
137
  }).not.toThrow();
120
138
  expect(typeof factory).toBe('function');
121
139
  });
122
140
 
123
141
  test('codegen round-trip: generated code produces valid SMILES', () => {
124
142
  const ast = parse(ROSUVASTATIN_SMILES);
125
- const code = ast.toCode('v');
143
+ const code = ast.toCode('v', { verbose: true });
126
144
  const executableCode = stripExports(code);
127
145
 
128
146
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -148,6 +166,12 @@ describe('Pravastatin Integration Test', () => {
148
166
  expect(code).toMatchSnapshot();
149
167
  });
150
168
 
169
+ test('generates valid verbose code via toCode()', () => {
170
+ const ast = parse(PRAVASTATIN_SMILES);
171
+ const code = ast.toCode('v', { verbose: true });
172
+ expect(code).toMatchSnapshot();
173
+ });
174
+
151
175
  test('generated code is valid JavaScript', () => {
152
176
  const ast = parse(PRAVASTATIN_SMILES);
153
177
  const code = ast.toCode('v');
@@ -155,14 +179,14 @@ describe('Pravastatin Integration Test', () => {
155
179
 
156
180
  let factory;
157
181
  expect(() => {
158
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
182
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
159
183
  }).not.toThrow();
160
184
  expect(typeof factory).toBe('function');
161
185
  });
162
186
 
163
187
  test('codegen round-trip: generated code produces valid SMILES', () => {
164
188
  const ast = parse(PRAVASTATIN_SMILES);
165
- const code = ast.toCode('v');
189
+ const code = ast.toCode('v', { verbose: true });
166
190
  const executableCode = stripExports(code);
167
191
 
168
192
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -188,6 +212,12 @@ describe('Lovastatin Integration Test', () => {
188
212
  expect(code).toMatchSnapshot();
189
213
  });
190
214
 
215
+ test('generates valid verbose code via toCode()', () => {
216
+ const ast = parse(LOVASTATIN_SMILES);
217
+ const code = ast.toCode('v', { verbose: true });
218
+ expect(code).toMatchSnapshot();
219
+ });
220
+
191
221
  test('generated code is valid JavaScript', () => {
192
222
  const ast = parse(LOVASTATIN_SMILES);
193
223
  const code = ast.toCode('v');
@@ -195,14 +225,14 @@ describe('Lovastatin Integration Test', () => {
195
225
 
196
226
  let factory;
197
227
  expect(() => {
198
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
228
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
199
229
  }).not.toThrow();
200
230
  expect(typeof factory).toBe('function');
201
231
  });
202
232
 
203
233
  test('codegen round-trip: generated code produces valid SMILES', () => {
204
234
  const ast = parse(LOVASTATIN_SMILES);
205
- const code = ast.toCode('v');
235
+ const code = ast.toCode('v', { verbose: true });
206
236
  const executableCode = stripExports(code);
207
237
 
208
238
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -228,6 +258,12 @@ describe('Fluvastatin Integration Test', () => {
228
258
  expect(code).toMatchSnapshot();
229
259
  });
230
260
 
261
+ test('generates valid verbose code via toCode()', () => {
262
+ const ast = parse(FLUVASTATIN_SMILES);
263
+ const code = ast.toCode('v', { verbose: true });
264
+ expect(code).toMatchSnapshot();
265
+ });
266
+
231
267
  test('generated code is valid JavaScript', () => {
232
268
  const ast = parse(FLUVASTATIN_SMILES);
233
269
  const code = ast.toCode('v');
@@ -235,14 +271,14 @@ describe('Fluvastatin Integration Test', () => {
235
271
 
236
272
  let factory;
237
273
  expect(() => {
238
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
274
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
239
275
  }).not.toThrow();
240
276
  expect(typeof factory).toBe('function');
241
277
  });
242
278
 
243
279
  test('codegen round-trip: generated code produces valid SMILES', () => {
244
280
  const ast = parse(FLUVASTATIN_SMILES);
245
- const code = ast.toCode('v');
281
+ const code = ast.toCode('v', { verbose: true });
246
282
  const executableCode = stripExports(code);
247
283
 
248
284
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -268,6 +304,12 @@ describe('Ezetimibe Integration Test', () => {
268
304
  expect(code).toMatchSnapshot();
269
305
  });
270
306
 
307
+ test('generates valid verbose code via toCode()', () => {
308
+ const ast = parse(EZETIMIBE_SMILES);
309
+ const code = ast.toCode('v', { verbose: true });
310
+ expect(code).toMatchSnapshot();
311
+ });
312
+
271
313
  test('generated code is valid JavaScript', () => {
272
314
  const ast = parse(EZETIMIBE_SMILES);
273
315
  const code = ast.toCode('v');
@@ -275,14 +317,14 @@ describe('Ezetimibe Integration Test', () => {
275
317
 
276
318
  let factory;
277
319
  expect(() => {
278
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
320
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
279
321
  }).not.toThrow();
280
322
  expect(typeof factory).toBe('function');
281
323
  });
282
324
 
283
325
  test('codegen round-trip: generated code produces valid SMILES', () => {
284
326
  const ast = parse(EZETIMIBE_SMILES);
285
- const code = ast.toCode('v');
327
+ const code = ast.toCode('v', { verbose: true });
286
328
  const executableCode = stripExports(code);
287
329
 
288
330
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -308,6 +350,12 @@ describe('Fenofibrate Integration Test', () => {
308
350
  expect(code).toMatchSnapshot();
309
351
  });
310
352
 
353
+ test('generates valid verbose code via toCode()', () => {
354
+ const ast = parse(FENOFIBRATE_SMILES);
355
+ const code = ast.toCode('v', { verbose: true });
356
+ expect(code).toMatchSnapshot();
357
+ });
358
+
311
359
  test('generated code is valid JavaScript', () => {
312
360
  const ast = parse(FENOFIBRATE_SMILES);
313
361
  const code = ast.toCode('v');
@@ -315,14 +363,14 @@ describe('Fenofibrate Integration Test', () => {
315
363
 
316
364
  let factory;
317
365
  expect(() => {
318
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
366
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
319
367
  }).not.toThrow();
320
368
  expect(typeof factory).toBe('function');
321
369
  });
322
370
 
323
371
  test('codegen round-trip: generated code produces valid SMILES', () => {
324
372
  const ast = parse(FENOFIBRATE_SMILES);
325
- const code = ast.toCode('v');
373
+ const code = ast.toCode('v', { verbose: true });
326
374
  const executableCode = stripExports(code);
327
375
 
328
376
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -348,6 +396,12 @@ describe('Gemfibrozil Integration Test', () => {
348
396
  expect(code).toMatchSnapshot();
349
397
  });
350
398
 
399
+ test('generates valid verbose code via toCode()', () => {
400
+ const ast = parse(GEMFIBROZIL_SMILES);
401
+ const code = ast.toCode('v', { verbose: true });
402
+ expect(code).toMatchSnapshot();
403
+ });
404
+
351
405
  test('generated code is valid JavaScript', () => {
352
406
  const ast = parse(GEMFIBROZIL_SMILES);
353
407
  const code = ast.toCode('v');
@@ -355,14 +409,14 @@ describe('Gemfibrozil Integration Test', () => {
355
409
 
356
410
  let factory;
357
411
  expect(() => {
358
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
412
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
359
413
  }).not.toThrow();
360
414
  expect(typeof factory).toBe('function');
361
415
  });
362
416
 
363
417
  test('codegen round-trip: generated code produces valid SMILES', () => {
364
418
  const ast = parse(GEMFIBROZIL_SMILES);
365
- const code = ast.toCode('v');
419
+ const code = ast.toCode('v', { verbose: true });
366
420
  const executableCode = stripExports(code);
367
421
 
368
422
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -388,6 +442,12 @@ describe('Pitavastatin Integration Test', () => {
388
442
  expect(code).toMatchSnapshot();
389
443
  });
390
444
 
445
+ test('generates valid verbose code via toCode()', () => {
446
+ const ast = parse(PITAVASTATIN_SMILES);
447
+ const code = ast.toCode('v', { verbose: true });
448
+ expect(code).toMatchSnapshot();
449
+ });
450
+
391
451
  test('generated code is valid JavaScript', () => {
392
452
  const ast = parse(PITAVASTATIN_SMILES);
393
453
  const code = ast.toCode('v');
@@ -395,14 +455,14 @@ describe('Pitavastatin Integration Test', () => {
395
455
 
396
456
  let factory;
397
457
  expect(() => {
398
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
458
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
399
459
  }).not.toThrow();
400
460
  expect(typeof factory).toBe('function');
401
461
  });
402
462
 
403
463
  test('codegen round-trip: generated code produces valid SMILES', () => {
404
464
  const ast = parse(PITAVASTATIN_SMILES);
405
- const code = ast.toCode('v');
465
+ const code = ast.toCode('v', { verbose: true });
406
466
  const executableCode = stripExports(code);
407
467
 
408
468
  const varMatch = code.match(/export const (v\d+) = /g);
@@ -428,6 +488,12 @@ describe('Cholesterol Integration Test', () => {
428
488
  expect(code).toMatchSnapshot();
429
489
  });
430
490
 
491
+ test('generates valid verbose code via toCode()', () => {
492
+ const ast = parse(CHOLESTEROL_SMILES);
493
+ const code = ast.toCode('v', { verbose: true });
494
+ expect(code).toMatchSnapshot();
495
+ });
496
+
431
497
  test('generated code is valid JavaScript', () => {
432
498
  const ast = parse(CHOLESTEROL_SMILES);
433
499
  const code = ast.toCode('v');
@@ -435,14 +501,14 @@ describe('Cholesterol Integration Test', () => {
435
501
 
436
502
  let factory;
437
503
  expect(() => {
438
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
504
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
439
505
  }).not.toThrow();
440
506
  expect(typeof factory).toBe('function');
441
507
  });
442
508
 
443
509
  test('codegen round-trip: generated code produces valid SMILES', () => {
444
510
  const ast = parse(CHOLESTEROL_SMILES);
445
- const code = ast.toCode('v');
511
+ const code = ast.toCode('v', { verbose: true });
446
512
  const executableCode = stripExports(code);
447
513
 
448
514
  const varMatch = code.match(/export const (v\d+) = /g);
package/test-integration/dexamethasone.test.js CHANGED
@@ -24,6 +24,12 @@ describe('Dexamethasone Integration Test', () => {
24
24
  expect(code).toMatchSnapshot();
25
25
  });
26
26
 
27
+ test('generates valid verbose code via toCode()', () => {
28
+ const ast = parse(DEXAMETHASONE_SMILES);
29
+ const code = ast.toCode('v', { verbose: true });
30
+ expect(code).toMatchSnapshot();
31
+ });
32
+
27
33
  test('generated code is valid JavaScript', () => {
28
34
  const ast = parse(DEXAMETHASONE_SMILES);
29
35
  const code = ast.toCode('v');
@@ -31,14 +37,14 @@ describe('Dexamethasone Integration Test', () => {
31
37
 
32
38
  let factory;
33
39
  expect(() => {
34
- factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
40
+ factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
35
41
  }).not.toThrow();
36
42
  expect(typeof factory).toBe('function');
37
43
  });
38
44
 
39
45
  test('codegen round-trip: generated code produces valid SMILES', () => {
40
46
  const ast = parse(DEXAMETHASONE_SMILES);
41
- const code = ast.toCode('v');
47
+ const code = ast.toCode('v', { verbose: true });
42
48
  const executableCode = stripExports(code);
43
49
  const varMatch = code.match(/export const (v\d+) = /g);
44
50
  const lastVar = varMatch[varMatch.length - 1].match(/export const (v\d+)/)[1];