chemql-python 0.1.0__py3-none-any.whl
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.
- chemql/__init__.py +3154 -0
- chemql/__main__.py +4 -0
- chemql/data/BondEnergies.json +602 -0
- chemql/data/MoleculeBonds.json +5708 -0
- chemql/data/Molecules.json +9270 -0
- chemql/data/PeriodicTableJSON.json +6268 -0
- chemql/data/Reactions.json +46749 -0
- chemql/data/THIRD_PARTY_LICENSES/PeriodicTableJSON.txt +10 -0
- chemql/data/THIRD_PARTY_LICENSES/RHEA.txt +14 -0
- chemql/html/periodic_table.html +14124 -0
- chemql_python-0.1.0.dist-info/METADATA +297 -0
- chemql_python-0.1.0.dist-info/RECORD +16 -0
- chemql_python-0.1.0.dist-info/WHEEL +5 -0
- chemql_python-0.1.0.dist-info/entry_points.txt +2 -0
- chemql_python-0.1.0.dist-info/licenses/LICENSE +21 -0
- chemql_python-0.1.0.dist-info/top_level.txt +1 -0
chemql/__main__.py
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"H-Na-single": {
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"C-C-aromatic": {
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"energy": 518,
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"O-P-double": {
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"energy": 590,
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"O-P-single": {
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"energy": 340,
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"Cl-Cl-single": {
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"energy": 243,
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"Br-Br-single": {
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"energy": 193,
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"unit": "kJ/mol"
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"I-I-single": {
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"energy": 151,
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"unit": "kJ/mol"
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"C-Cl-single": {
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"energy": 328,
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"unit": "kJ/mol"
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"C-O-aromatic": {
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"elements": [
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"energy": 456,
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"unit": "kJ/mol"
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"C-N-aromatic": {
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"elements": [
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"energy": 418,
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"F-H-single": {
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"energy": 565,
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"H-S-single": {
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"unit": "kJ/mol"
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"H-P-single": {
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"energy": 320,
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"Br-C-single": {
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"energy": 276,
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"C-C-triple": {
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"energy": 839,
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"unit": "kJ/mol"
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"C-N-triple": {
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"energy": 890,
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"unit": "kJ/mol"
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"O-Pb-double": {
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"elements": [
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"energy": 300,
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"Hg-O-double": {
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"elements": [
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"energy": 250,
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"Al-Cl-single": {
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"Mn-O-double": {
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"elements": [
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"energy": 250,
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"Cu-O-double": {
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"O-Si-double": {
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"energy": 640,
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"O-Ti-double": {
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"O-Zn-double": {
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364
|
+
"F",
|
|
365
|
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"S"
|
|
366
|
+
],
|
|
367
|
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"energy": 300,
|
|
368
|
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"unit": "kJ/mol"
|
|
369
|
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},
|
|
370
|
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"N-N-single": {
|
|
371
|
+
"elements": [
|
|
372
|
+
"N",
|
|
373
|
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"N"
|
|
374
|
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],
|
|
375
|
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"energy": 163,
|
|
376
|
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"unit": "kJ/mol"
|
|
377
|
+
},
|
|
378
|
+
"C-S-double": {
|
|
379
|
+
"elements": [
|
|
380
|
+
"C",
|
|
381
|
+
"S"
|
|
382
|
+
],
|
|
383
|
+
"energy": 573,
|
|
384
|
+
"unit": "kJ/mol"
|
|
385
|
+
},
|
|
386
|
+
"B-O-single": {
|
|
387
|
+
"elements": [
|
|
388
|
+
"B",
|
|
389
|
+
"O"
|
|
390
|
+
],
|
|
391
|
+
"energy": 450,
|
|
392
|
+
"unit": "kJ/mol"
|
|
393
|
+
},
|
|
394
|
+
"B-F-single": {
|
|
395
|
+
"elements": [
|
|
396
|
+
"B",
|
|
397
|
+
"F"
|
|
398
|
+
],
|
|
399
|
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"energy": 550,
|
|
400
|
+
"unit": "kJ/mol"
|
|
401
|
+
},
|
|
402
|
+
"Cl-P-single": {
|
|
403
|
+
"elements": [
|
|
404
|
+
"Cl",
|
|
405
|
+
"P"
|
|
406
|
+
],
|
|
407
|
+
"energy": 330,
|
|
408
|
+
"unit": "kJ/mol"
|
|
409
|
+
},
|
|
410
|
+
"P-P-single": {
|
|
411
|
+
"elements": [
|
|
412
|
+
"P",
|
|
413
|
+
"P"
|
|
414
|
+
],
|
|
415
|
+
"energy": 200,
|
|
416
|
+
"unit": "kJ/mol"
|
|
417
|
+
},
|
|
418
|
+
"Cl-Si-single": {
|
|
419
|
+
"elements": [
|
|
420
|
+
"Cl",
|
|
421
|
+
"Si"
|
|
422
|
+
],
|
|
423
|
+
"energy": 360,
|
|
424
|
+
"unit": "kJ/mol"
|
|
425
|
+
},
|
|
426
|
+
"F-N-single": {
|
|
427
|
+
"elements": [
|
|
428
|
+
"F",
|
|
429
|
+
"N"
|
|
430
|
+
],
|
|
431
|
+
"energy": 270,
|
|
432
|
+
"unit": "kJ/mol"
|
|
433
|
+
},
|
|
434
|
+
"Cl-O-double": {
|
|
435
|
+
"elements": [
|
|
436
|
+
"Cl",
|
|
437
|
+
"O"
|
|
438
|
+
],
|
|
439
|
+
"energy": 340,
|
|
440
|
+
"unit": "kJ/mol"
|
|
441
|
+
},
|
|
442
|
+
"Br-Cl-single": {
|
|
443
|
+
"elements": [
|
|
444
|
+
"Br",
|
|
445
|
+
"Cl"
|
|
446
|
+
],
|
|
447
|
+
"energy": 218,
|
|
448
|
+
"unit": "kJ/mol"
|
|
449
|
+
},
|
|
450
|
+
"Cl-O-single": {
|
|
451
|
+
"elements": [
|
|
452
|
+
"Cl",
|
|
453
|
+
"O"
|
|
454
|
+
],
|
|
455
|
+
"energy": 200,
|
|
456
|
+
"unit": "kJ/mol"
|
|
457
|
+
},
|
|
458
|
+
"Cl-S-single": {
|
|
459
|
+
"elements": [
|
|
460
|
+
"Cl",
|
|
461
|
+
"S"
|
|
462
|
+
],
|
|
463
|
+
"energy": 250,
|
|
464
|
+
"unit": "kJ/mol"
|
|
465
|
+
},
|
|
466
|
+
"S-S-single": {
|
|
467
|
+
"elements": [
|
|
468
|
+
"S",
|
|
469
|
+
"S"
|
|
470
|
+
],
|
|
471
|
+
"energy": 266,
|
|
472
|
+
"unit": "kJ/mol"
|
|
473
|
+
},
|
|
474
|
+
"Ba-H-single": {
|
|
475
|
+
"elements": [
|
|
476
|
+
"Ba",
|
|
477
|
+
"H"
|
|
478
|
+
],
|
|
479
|
+
"energy": 170,
|
|
480
|
+
"unit": "kJ/mol"
|
|
481
|
+
},
|
|
482
|
+
"Mn-O-single": {
|
|
483
|
+
"elements": [
|
|
484
|
+
"Mn",
|
|
485
|
+
"O"
|
|
486
|
+
],
|
|
487
|
+
"energy": 180,
|
|
488
|
+
"unit": "kJ/mol"
|
|
489
|
+
},
|
|
490
|
+
"Cr-O-double": {
|
|
491
|
+
"elements": [
|
|
492
|
+
"Cr",
|
|
493
|
+
"O"
|
|
494
|
+
],
|
|
495
|
+
"energy": 500,
|
|
496
|
+
"unit": "kJ/mol"
|
|
497
|
+
},
|
|
498
|
+
"Cr-O-single": {
|
|
499
|
+
"elements": [
|
|
500
|
+
"Cr",
|
|
501
|
+
"O"
|
|
502
|
+
],
|
|
503
|
+
"energy": 380,
|
|
504
|
+
"unit": "kJ/mol"
|
|
505
|
+
},
|
|
506
|
+
"Ag-O-single": {
|
|
507
|
+
"elements": [
|
|
508
|
+
"Ag",
|
|
509
|
+
"O"
|
|
510
|
+
],
|
|
511
|
+
"energy": 200,
|
|
512
|
+
"unit": "kJ/mol"
|
|
513
|
+
},
|
|
514
|
+
"Cd-S-double": {
|
|
515
|
+
"elements": [
|
|
516
|
+
"Cd",
|
|
517
|
+
"S"
|
|
518
|
+
],
|
|
519
|
+
"energy": 440,
|
|
520
|
+
"unit": "kJ/mol"
|
|
521
|
+
},
|
|
522
|
+
"Cu-O-single": {
|
|
523
|
+
"elements": [
|
|
524
|
+
"Cu",
|
|
525
|
+
"O"
|
|
526
|
+
],
|
|
527
|
+
"energy": 200,
|
|
528
|
+
"unit": "kJ/mol"
|
|
529
|
+
},
|
|
530
|
+
"Cl-Cu-single": {
|
|
531
|
+
"elements": [
|
|
532
|
+
"Cl",
|
|
533
|
+
"Cu"
|
|
534
|
+
],
|
|
535
|
+
"energy": 210,
|
|
536
|
+
"unit": "kJ/mol"
|
|
537
|
+
},
|
|
538
|
+
"Cl-Sn-single": {
|
|
539
|
+
"elements": [
|
|
540
|
+
"Cl",
|
|
541
|
+
"Sn"
|
|
542
|
+
],
|
|
543
|
+
"energy": 300,
|
|
544
|
+
"unit": "kJ/mol"
|
|
545
|
+
},
|
|
546
|
+
"Cl-Cr-single": {
|
|
547
|
+
"elements": [
|
|
548
|
+
"Cl",
|
|
549
|
+
"Cr"
|
|
550
|
+
],
|
|
551
|
+
"energy": 330,
|
|
552
|
+
"unit": "kJ/mol"
|
|
553
|
+
},
|
|
554
|
+
"H-K-single": {
|
|
555
|
+
"elements": [
|
|
556
|
+
"H",
|
|
557
|
+
"K"
|
|
558
|
+
],
|
|
559
|
+
"energy": 120,
|
|
560
|
+
"unit": "kJ/mol"
|
|
561
|
+
},
|
|
562
|
+
"C-n-single": {
|
|
563
|
+
"elements": [
|
|
564
|
+
"C",
|
|
565
|
+
"n"
|
|
566
|
+
],
|
|
567
|
+
"energy": 305,
|
|
568
|
+
"unit": "kJ/mol"
|
|
569
|
+
},
|
|
570
|
+
"H-n-single": {
|
|
571
|
+
"elements": [
|
|
572
|
+
"H",
|
|
573
|
+
"n"
|
|
574
|
+
],
|
|
575
|
+
"energy": 391,
|
|
576
|
+
"unit": "kJ/mol"
|
|
577
|
+
},
|
|
578
|
+
"C-S-aromatic": {
|
|
579
|
+
"elements": [
|
|
580
|
+
"C",
|
|
581
|
+
"S"
|
|
582
|
+
],
|
|
583
|
+
"energy": 405,
|
|
584
|
+
"unit": "kJ/mol"
|
|
585
|
+
},
|
|
586
|
+
"C-S-single": {
|
|
587
|
+
"elements": [
|
|
588
|
+
"C",
|
|
589
|
+
"S"
|
|
590
|
+
],
|
|
591
|
+
"energy": 259,
|
|
592
|
+
"unit": "kJ/mol"
|
|
593
|
+
},
|
|
594
|
+
"C-N-double": {
|
|
595
|
+
"elements": [
|
|
596
|
+
"C",
|
|
597
|
+
"N"
|
|
598
|
+
],
|
|
599
|
+
"energy": 615,
|
|
600
|
+
"unit": "kJ/mol"
|
|
601
|
+
}
|
|
602
|
+
}
|