Mercurial > repos > bgruening > openbabel_remduplicates
view test-data/filterd_by_name.sdf @ 12:50ca8845e7f5 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
---|---|
date | Tue, 28 Jul 2020 08:38:56 -0400 |
parents | 1dd562ae055d |
children |
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abc_one OpenBabel03212013422D 26 30 0 0 0 0 0 0 0 0999 V2000 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > <mr_id> 4358263 > <SMI> Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 $$$$ abc_eleven OpenBabel03212013422D 32 35 0 0 1 0 0 0 0 0999 V2000 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > <mr_id> 4362206 > <SMI> Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 $$$$