Mercurial > repos > bgruening > ctb_im_standardize
diff test-data/pbf_ev_output1.sdf @ 0:fbfac03ce8c3 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:24:19 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pbf_ev_output1.sdf Tue Jul 21 05:24:19 2020 -0400 @@ -0,0 +1,3237 @@ + + RDKit 3D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + 5.7817 1.5920 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 0.4991 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4650 -0.7807 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6765 -1.9128 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3109 -1.7100 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7551 -0.4588 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5583 0.6333 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2948 -0.3479 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 0.8501 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 0.9861 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2747 2.2538 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 2.6449 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9622 4.1038 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8706 4.9014 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7722 4.5334 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1254 3.1921 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4436 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C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5720 0.4230 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5287 0.5208 2.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5394 -0.1298 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5812 -0.8763 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 1.3443 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8698 1.0161 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0269 -0.1084 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +> <distance> (15) +0.58218233257564955 + +> <angle_0> (15) +61.899512816329789 + +> <angle_1> (15) +15.760274654858145 + +$$$$ + + RDKit 3D + + 38 41 0 0 0 0 0 0 0 0999 V2000 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F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9318 0.2920 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2551 0.2450 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2557 0.1402 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9416 0.0807 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9348 -0.0206 2.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6516 -0.0768 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7876 -0.1722 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +> <distance> (20) +0.11152559517420758 + +> <angle_0> (20) +49.911296910921052 + +> <angle_1> (20) +2.0973740465872597 + +> <angle_2> 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6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +> <distance> (35) +0.77266088281599687 + +> <angle_0> (35) +14.150100561002294 + +> <angle_1> (35) +21.93457092002464 + +$$$$ + + RDKit 3D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + 9.3174 0.9176 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2908 0.0883 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5738 -0.8433 1.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9440 0.3428 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6626 1.3776 -0.6049 C 0 0 0 0 0 0 0 0 0 0 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