sdf-parser 6.0.0 → 7.0.2

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (22) hide show
  1. package/README.md +16 -7
  2. package/lib/index.js +98 -50
  3. package/package.json +15 -17
  4. package/src/MolfileStream.js +27 -0
  5. package/src/getEntriesBoundaries.js +7 -0
  6. package/src/index.js +1 -0
  7. package/src/iterator.js +34 -27
  8. package/src/parse.js +15 -15
  9. package/src/util/getMolecule.js +16 -7
  10. package/src/__tests__/__snapshots__/getEntriesBoundaries.test.js.snap +0 -10
  11. package/src/__tests__/checkOptions.test.js +0 -57
  12. package/src/__tests__/checkUndefined.test.js +0 -24
  13. package/src/__tests__/getEntriesBoundaries.test.js +0 -33
  14. package/src/__tests__/index.test.js +0 -76
  15. package/src/__tests__/iterator.test.js +0 -120
  16. package/src/__tests__/notWellFormatted.test.js +0 -14
  17. package/src/__tests__/test.sdf +0 -8707
  18. package/src/__tests__/test.sdf.gz +0 -0
  19. package/src/__tests__/test1.sdf +0 -38
  20. package/src/__tests__/test2.sdf +0 -498
  21. package/src/__tests__/test4.sdf +0 -37
  22. package/src/stream.browser.js +0 -3
package/src/__tests__/test.sdf.gz DELETED
Binary file
package/src/__tests__/test1.sdf DELETED
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package/src/__tests__/test2.sdf DELETED
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-
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- 0:100
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-
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- 2191
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-
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- > <Spectrum 13C 0>
326
- 7.7;0.0Q;22|11.8;0.0Q;26|12.5;0.0Q;23|15.3;0.0Q;5|15.8;0.0Q;25|19.8;0.0Q;6|25.2;0.0T;20|27.0;0.0T;12|27.6;0.0T;8|28.7;0.0T;13|31.0;0.0D;3|32.0;0.0Q;30|32.1;0.0D;37|33.3;0.0T;19|38.0;0.0Q;27|38.5;0.0T;15|40.3;0.0T;10|42.0;0.0Q;28|44.2;0.0S;17|45.0;0.0D;35|46.0;0.0S;9|48.0;0.0D;41|48.5;0.0S;18|49.5;0.0D;39|57.6;0.0D;33|64.0;0.0T;24|72.8;0.0D;31|128.3;0.0D;16|129.7;0.0D;21|135.3;0.0S;11|138.6;0.0S;14|177.0;0.0S;0|
327
-
328
- > <Solvent>
329
- 0:Chloroform-D1 (CDCl3)
330
-
331
- $$$$
332
- Agonodepside B
333
- CDK
334
- nmrshiftdb2 2192
335
- 31 32 0 0 0 0 0 0 0 0999 V2000
336
- -3.2250 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
337
- -3.6375 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
338
- -3.2250 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
339
- -3.6375 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
340
- -2.4000 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
341
- -2.4000 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
342
- -1.1625 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
343
- -1.9875 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
344
- -2.4000 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
345
- -1.9875 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
346
- -1.9875 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
347
- -1.1625 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
348
- -0.7500 0.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
349
- -4.4625 -0.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
350
- -1.9875 -2.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
351
- 2.1812 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
352
- -0.7500 -1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
353
- 1.7687 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
354
- 2.1812 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
355
- 1.7687 -2.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
356
- 3.0063 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
357
- 3.0063 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
358
- 4.2438 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
359
- 3.4188 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
360
- 3.0063 0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
361
- 3.4188 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
362
- 3.4188 -2.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
363
- 3.4188 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
364
- 4.2438 -1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
365
- 4.6563 -0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
366
- 4.6563 -1.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
367
- 11 6 2 0 0 0 0
368
- 6 1 1 0 0 0 0
369
- 1 2 2 0 0 0 0
370
- 2 3 1 0 0 0 0
371
- 3 5 2 0 0 0 0
372
- 11 5 1 0 0 0 0
373
- 2 14 1 0 0 0 0
374
- 3 4 1 0 0 0 0
375
- 5 15 1 0 0 0 0
376
- 6 8 1 0 0 0 0
377
- 8 7 1 0 0 0 0
378
- 8 9 2 0 0 0 0
379
- 9 10 1 0 0 0 0
380
- 11 12 1 0 0 0 0
381
- 12 13 2 0 0 0 0
382
- 12 17 1 0 0 0 0
383
- 28 22 2 0 0 0 0
384
- 22 16 1 0 0 0 0
385
- 16 18 2 0 0 0 0
386
- 18 19 1 0 0 0 0
387
- 19 21 2 0 0 0 0
388
- 28 21 1 0 0 0 0
389
- 17 18 1 0 0 0 0
390
- 19 20 1 0 0 0 0
391
- 21 27 1 0 0 0 0
392
- 22 24 1 0 0 0 0
393
- 24 23 1 0 0 0 0
394
- 24 25 2 0 0 0 0
395
- 25 26 1 0 0 0 0
396
- 28 29 1 0 0 0 0
397
- 29 30 2 0 0 0 0
398
- 29 31 1 0 0 0 0
399
- M END
400
- > <Temperature [K]>
401
- 0:298
402
-
403
- > <Field Strength [MHz]>
404
- 0:125
405
-
406
- > <nmrshiftdb2 ID>
407
- 2192
408
-
409
- > <Spectrum 13C 0>
410
- 8.1;0.0Q;3|9.0;0.0Q;19|13.5;0.0Q;9|13.7;0.0Q;25|18.2;0.0Q;22|18.3;0.0Q;6|104.6;0.0S;10|108.4;0.0D;0|109.4;0.0S;2|112.4;0.0S;27|113.2;0.0D;15|116.4;0.0S;18|120.9;0.0D;8|121.0;0.0D;24|137.4;0.0S;23|137.5;0.0S;7|145.6;0.0S;21|146.0;0.0S;5|151.2;0.0S;17|159.5;0.0S;20|159.8;0.0S;1|159.8;0.0S;4|168.1;0.0S;11|171.7;0.0S;28|
411
-
412
- > <Solvent>
413
- 0:Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO))
414
-
415
- $$$$
416
- 9β-(3-Hydroxy-3-methylpentanoyloxy)parthenolide
417
- CDK
418
- nmrshiftdb2 2193
419
- 30 32 0 0 0 0 0 0 0 0999 V2000
420
- -4.5284 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
421
- -2.8544 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
422
- -2.8544 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
423
- -3.4783 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
424
- -1.5857 1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
425
- -1.6377 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
426
- 0.3380 1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
427
- -3.7434 1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
428
- -2.4566 0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
429
- -1.3864 0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
430
- -1.6680 -0.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
431
- -0.9609 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
432
- -1.0483 -1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
433
- -0.1039 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
434
- 0.5730 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
435
- -0.4497 1.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
436
- -0.3665 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437
- -0.9557 2.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
438
- 0.2018 2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439
- 1.1565 2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440
- 0.6402 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
441
- 0.6662 1.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
442
- 1.2866 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
443
- 1.8975 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
444
- -0.2555 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
445
- 0.5940 0.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
446
- -0.7929 0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
447
- -0.4820 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
448
- -2.2340 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
449
- -1.8146 -0.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
450
- 8 1 1 0 0 0 0
451
- 1 3 1 0 0 0 0
452
- 3 29 1 0 0 0 0
453
- 3 2 1 6 0 0 0
454
- 29 2 1 1 0 0 0
455
- 3 4 1 0 0 0 0
456
- 9 5 2 0 0 0 0
457
- 5 27 1 0 0 0 0
458
- 5 6 1 0 0 0 0
459
- 27 7 1 0 0 0 0
460
- 7 25 1 0 0 0 0
461
- 25 10 1 0 0 0 0
462
- 10 29 1 0 0 0 0
463
- 8 9 1 0 0 0 0
464
- 10 11 1 6 0 0 0
465
- 25 14 1 1 0 0 0
466
- 11 12 1 0 0 0 0
467
- 14 12 1 0 0 0 0
468
- 12 13 2 0 0 0 0
469
- 14 15 2 0 0 0 0
470
- 27 16 1 1 0 0 0
471
- 16 17 1 0 0 0 0
472
- 17 18 2 0 0 0 0
473
- 17 19 1 0 0 0 0
474
- 19 21 1 0 0 0 0
475
- 21 20 1 0 0 0 0
476
- 21 22 1 0 0 0 0
477
- 21 23 1 0 0 0 0
478
- 23 24 1 0 0 0 0
479
- 25 26 1 6 0 0 0
480
- 27 28 1 6 0 0 0
481
- 29 30 1 6 0 0 0
482
- M END
483
- > <Temperature [K]>
484
- 0:298
485
-
486
- > <Field Strength [MHz]>
487
- 0:50
488
-
489
- > <nmrshiftdb2 ID>
490
- 2193
491
-
492
- > <Spectrum 13C 0>
493
- 8.3;0.0Q;23|11.7;0.0Q;5|17.3;0.0Q;3|23.8;0.0T;7|26.2;0.0Q;19|34.6;0.0T;22|35.9;0.0T;0|36.0;0.0T;6|44.0;0.0D;24|44.4;0.0T;18|61.3;0.0S;2|65.9;0.0D;28|71.0;0.0S;20|81.0;0.0D;26|81.5;0.0D;9|122.0;0.0T;14|128.1;0.0D;8|132.6;0.0S;4|137.9;0.0S;13|169.0;0.0S;11|172.0;0.0S;16|
494
-
495
- > <Solvent>
496
- 0:Chloroform-D1 (CDCl3)
497
-
498
- $$$$
package/src/__tests__/test4.sdf DELETED
@@ -1,37 +0,0 @@
1
-
2
- -ISIS- 04231216572D
3
-
4
- 15 16 0 0 0 0 0 0 0 0999 V2000
5
- 2.4792 1.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6
- 2.4292 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 0.4042 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1.2167 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
- 1.1542 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10
- -0.9208 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 3.4792 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12
- 0.8792 3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.6000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- -0.9625 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -1.6208 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.9125 -3.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
17
- -3.5958 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.9208 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -3.0333 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 2 1 1 0 0 0 0
21
- 3 4 1 0 0 0 0
22
- 4 1 1 0 0 0 0
23
- 5 2 1 0 0 0 0
24
- 6 3 2 0 0 0 0
25
- 7 2 2 0 0 0 0
26
- 8 4 2 0 0 0 0
27
- 9 6 1 0 0 0 0
28
- 10 9 2 0 0 0 0
29
- 11 10 1 0 0 0 0
30
- 12 11 1 0 0 0 0
31
- 13 14 2 0 0 0 0
32
- 14 9 1 0 0 0 0
33
- 15 13 1 0 0 0 0
34
- 3 5 1 0 0 0 0
35
- 15 11 2 0 0 0 0
36
- M END
37
- $$$$
package/src/stream.browser.js DELETED
@@ -1,3 +0,0 @@
1
- const empty = {};
2
-
3
- export default empty;