Mercurial > repos > bgruening > chembl_structure_pipeline

comparison test-data/pipeline_multi.sdf @ 0:2f59c6239f25 draft default tip

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
author bgruening
date Sat, 10 Oct 2020 09:43:40 +0000
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comparison
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-1:000000000000 0:2f59c6239f25
1
2 RDKit 2D
3
4 26 30 0 0 0 0 0 0 0 0999 V2000
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31 1 2 1 0
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60 8 26 2 0
61 M END
62
63 > <MaxPenaltyScore>
64 0
65 > <IssueMessages>
66
67 $$$$
68 RDKit 2D
69
70 43 51 0 0 1 0 0 0 0 0999 V2000
71 -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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96 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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98 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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164 38 43 2 0
165 M END
166
167 > <MaxPenaltyScore>
168 2
169 > <IssueMessages>
170 molecule has a stereo bond in a ring
171 $$$$
172 RDKit 2D
173
174 25 28 0 0 0 0 0 0 0 0999 V2000
175 -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
176 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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183 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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221 21 22 2 0
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224 18 23 1 0
225 5 24 2 0
226 24 25 1 0
227 2 25 2 0
228 M END
229
230 > <MaxPenaltyScore>
231 0
232 > <IssueMessages>
233
234 $$$$
235 RDKit 2D
236
237 26 28 0 0 1 0 0 0 0 0999 V2000
238 -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
239 -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
240 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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259 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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262 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
264 1 2 1 0
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284 20 21 1 0
285 21 22 1 0
286 22 23 1 0
287 22 24 1 0
288 21 25 1 0
289 18 25 2 0
290 25 26 1 0
291 7 26 2 0
292 M END
293
294 > <MaxPenaltyScore>
295 0
296 > <IssueMessages>
297
298 $$$$
299 RDKit 2D
300
301 25 28 0 0 0 0 0 0 0 0999 V2000
302 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
303 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
304 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
305 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
306 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
307 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
308 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
309 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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311 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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313 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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318 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
319 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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324 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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327 1 2 1 0
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347 10 19 1 0
348 19 20 1 0
349 20 21 2 0
350 21 22 1 0
351 22 23 1 0
352 22 24 2 0
353 24 25 1 0
354 19 25 2 0
355 M END
356
357 > <MaxPenaltyScore>
358 0
359 > <IssueMessages>
360
361 $$$$
362 RDKit 2D
363
364 27 30 0 0 0 0 0 0 0 0999 V2000
365 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
366 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
367 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
368 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
369 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
370 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
371 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
374 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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392 1 2 1 0
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416 24 20 2 0
417 21 25 2 0
418 25 22 1 0
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420 26 24 1 0
421 25 27 1 0
422 M CHG 2 2 1 3 -1
423 M END
424
425 > <MaxPenaltyScore>
426 2
427 > <IssueMessages>
428 InChI: Omitted undefined stereo; InChI: Charges were rearranged
429 $$$$
430 RDKit 2D
431
432 29 33 0 0 0 0 0 0 0 0999 V2000
433 -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
434 -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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456 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
457 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
458 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
459 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
460 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
461 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
462 1 2 1 0
463 2 3 2 0
464 2 4 1 0
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485 21 22 1 0
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487 23 24 1 0
488 24 25 1 0
489 25 26 1 0
490 26 27 1 0
491 27 28 1 0
492 24 28 2 0
493 28 29 1 0
494 21 29 2 0
495 M END
496
497 > <MaxPenaltyScore>
498 0
499 > <IssueMessages>
500
501 $$$$
502 RDKit 2D
503
504 32 34 0 0 0 0 0 0 0 0999 V2000
505 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
506 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
507 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
508 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
509 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
510 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
513 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
514 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
515 -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
516 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
517 -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
518 -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
519 -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
520 -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
521 -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
522 -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
523 -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524 -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
525 -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
526 -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
527 -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
528 -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
529 -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
530 -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
531 -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
532 -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
535 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
537 1 2 1 0
538 2 3 1 0
539 3 4 2 0
540 3 5 1 0
541 5 6 1 0
542 6 7 2 0
543 7 8 1 0
544 8 9 1 0
545 9 10 1 0
546 10 11 2 0
547 11 12 1 0
548 12 13 1 0
549 13 14 1 0
550 14 15 2 0
551 14 16 1 0
552 16 17 1 0
553 17 18 1 0
554 18 19 2 0
555 19 20 1 0
556 20 21 1 0
557 20 22 2 0
558 22 23 1 0
559 17 23 2 0
560 22 24 1 0
561 24 25 1 0
562 24 26 1 0
563 24 27 1 0
564 12 28 2 0
565 28 29 1 0
566 9 29 2 0
567 7 30 1 0
568 30 31 2 0
569 31 32 1 0
570 5 32 2 0
571 M END
572
573 > <MaxPenaltyScore>
574 0
575 > <IssueMessages>
576
577 $$$$
578 RDKit 2D
579
580 35 42 0 0 1 0 0 0 0 0999 V2000
581 -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
582 -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
583 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
584 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
585 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
586 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
587 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
588 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
589 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
590 -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
591 -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
592 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
593 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
594 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
595 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
596 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
597 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
598 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
599 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
600 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
601 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
602 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
603 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
604 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
605 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
606 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
607 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
608 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
609 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
610 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
611 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
612 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
613 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
614 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
615 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
616 1 2 1 0
617 3 2 1 6
618 3 4 1 0
619 5 4 1 6
620 5 6 1 0
621 6 7 1 0
622 7 8 1 1
623 7 9 1 0
624 3 9 1 0
625 9 10 1 6
626 10 11 1 0
627 7 12 1 0
628 12 13 1 0
629 13 14 1 0
630 14 15 2 0
631 15 16 1 0
632 16 17 2 0
633 17 18 1 0
634 13 18 2 0
635 18 19 1 0
636 19 20 1 0
637 20 21 1 0
638 21 22 1 0
639 22 23 1 0
640 23 24 2 0
641 23 25 1 0
642 20 25 2 0
643 25 26 1 0
644 26 27 1 0
645 27 28 1 0
646 28 29 2 0
647 29 30 1 0
648 30 31 2 0
649 31 32 1 0
650 27 32 2 0
651 32 33 1 0
652 5 33 1 0
653 33 34 1 0
654 26 34 2 0
655 34 35 1 0
656 12 35 1 0
657 19 35 2 0
658 M END
659
660 > <MaxPenaltyScore>
661 2
662 > <IssueMessages>
663 molecule has a stereo bond in a ring
664 $$$$
665 RDKit 2D
666
667 32 35 0 0 1 0 0 0 0 0999 V2000
668 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
669 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
670 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
671 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
672 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
673 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
674 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
675 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
676 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
677 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
678 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
679 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
680 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
681 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
682 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
683 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
684 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
686 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
687 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
688 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
689 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
690 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
691 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
692 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
693 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
694 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
695 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
697 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
698 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
699 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
700 1 2 1 0
701 2 3 1 0
702 3 4 1 0
703 4 5 1 0
704 5 6 2 0
705 6 7 1 0
706 7 8 2 0
707 7 9 1 0
708 9 10 1 0
709 10 11 1 0
710 11 12 2 0
711 12 13 1 0
712 13 14 1 0
713 13 15 2 0
714 15 16 1 0
715 6 16 1 0
716 10 16 2 0
717 4 17 2 0
718 17 18 1 0
719 17 19 1 0
720 2 19 2 0
721 19 20 1 0
722 20 21 2 0
723 20 22 1 0
724 22 23 1 0
725 23 24 1 0
726 24 25 1 6
727 24 26 1 0
728 26 27 1 0
729 27 28 1 0
730 28 29 1 0
731 29 30 1 0
732 30 31 1 0
733 31 32 1 0
734 27 32 1 0
735 M END
736
737 > <MaxPenaltyScore>
738 0
739 > <IssueMessages>