Mercurial > repos > bgruening > openbabel_genprop
diff test-data/filterd_by_name.sdf @ 10:c427987b54fd draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
| author | bgruening |
|---|---|
| date | Wed, 25 Mar 2020 16:42:06 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filterd_by_name.sdf Wed Mar 25 16:42:06 2020 -0400 @@ -0,0 +1,147 @@ +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 + +$$$$