Mercurial > repos > bgruening > ctb_frankenstein_ligand
diff test-data/select_points_output.sdf @ 0:7a4306d69801 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
| author | bgruening |
|---|---|
| date | Mon, 04 May 2020 07:41:13 -0400 |
| parents | |
| children | 8e214e52e461 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/select_points_output.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,49 @@ +Frankenstein_ligand +Galaxy select_points_sdf tool + + 43 0 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 6.3160 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 5.3880 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7690 -1.8980 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7670 0.2590 17.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1620 4.6860 25.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1320 0.2510 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -1.8280 28.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9910 0.4280 28.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8910 -1.7080 26.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 1.3310 24.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 2.3160 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 3.1250 23.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3170 3.0110 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9560 1.4220 21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 +M END +$$$$