Mercurial > repos > bgruening > rdconf
diff test-data/rdconf_output.sdf @ 0:5c501eb8d56c draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
| author | bgruening |
|---|---|
| date | Sat, 04 Dec 2021 16:39:31 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdconf_output.sdf Sat Dec 04 16:39:31 2021 +0000 @@ -0,0 +1,166 @@ +staurosporine + RDKit 3D + + 35 42 0 0 0 0 0 0 0 0999 V2000 + -2.1656 1.4438 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5064 0.5224 -1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5333 0.2902 0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0448 -1.1355 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8499 -2.0325 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9248 -1.7530 -1.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2333 -0.6270 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4794 -1.8256 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2443 -2.8970 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9172 -4.2121 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8835 -5.2113 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 -4.8403 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4981 -3.5086 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 -2.5530 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5282 -1.1902 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -0.2506 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1276 1.0747 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8462 1.4665 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2026 2.7102 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7041 3.9456 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8338 5.0265 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4727 4.8205 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9490 3.5396 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0910 2.4739 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2989 1.1681 -0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9108 0.5646 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2388 -0.7709 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2788 1.9083 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3369 0.9521 1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8631 -0.3694 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6279 -1.3464 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1928 -1.4531 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2852 -0.5939 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8857 0.2845 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 1.0939 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 1 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 17 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 4 32 1 1 + 32 33 1 0 + 3 34 1 1 + 34 35 1 0 + 7 2 1 0 + 25 2 1 0 + 27 8 1 0 + 14 9 1 0 + 27 15 1 0 + 30 16 1 0 + 26 18 1 0 + 24 19 1 0 +M END +$$$$ +staurosporine + RDKit 3D + + 35 42 0 0 0 0 0 0 0 0999 V2000 + -2.3068 0.9355 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6484 0.1936 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6628 -0.4491 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1102 -1.3841 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3580 -2.4343 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6301 -1.9615 -1.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0034 -0.8456 -1.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7323 -1.7671 -0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6653 -2.7175 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6030 -4.0416 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7336 -4.8209 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8672 -4.2655 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9097 -2.9234 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7941 -2.1557 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5524 -0.8186 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 0.2074 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6138 1.4431 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3053 1.6277 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4639 2.7123 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6421 4.0028 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3869 4.9173 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5824 4.5165 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7175 3.2124 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7245 2.2626 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6365 0.9796 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6078 0.6133 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2251 -0.6244 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5496 2.4028 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7624 1.6652 1.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5952 0.3088 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5219 -0.5061 1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3679 -0.6619 1.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2073 0.2673 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6735 0.2555 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9519 -0.0773 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 1 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 17 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 4 32 1 1 + 32 33 1 0 + 3 34 1 1 + 34 35 1 0 + 7 2 1 0 + 25 2 1 0 + 27 8 1 0 + 14 9 1 0 + 27 15 1 0 + 30 16 1 0 + 26 18 1 0 + 24 19 1 0 +M END +$$$$