Mercurial > repos > bgruening > ctb_frankenstein_ligand

comparison test-data/select_points_output.sdf @ 0:7a4306d69801 draft

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"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
comparison
equal deleted inserted replaced
-1:000000000000 0:7a4306d69801
1 Frankenstein_ligand
2 Galaxy select_points_sdf tool
3
4 43 0 0 0 0 0 0 0 0 0999 V2000
5 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7.1910 -5.0190 26.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8.4340 -3.4430 27.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
8 8.4960 -3.4980 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
9 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
10 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
11 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
12 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
13 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
14 10.4660 6.3160 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
15 12.0740 5.3880 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
16 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
17 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
18 13.7690 -1.8980 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
19 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
20 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
21 6.7670 0.2590 17.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
22 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
23 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
24 10.1620 4.6860 25.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
25 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
26 10.1320 0.2510 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
27 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
28 7.2750 -1.8280 28.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
29 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
30 6.9910 0.4280 28.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
31 8.8910 -1.7080 26.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
32 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
33 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
34 3.0170 1.3310 24.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
35 4.1930 2.3160 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
36 1.9740 3.1250 23.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
37 -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
38 -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
39 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
40 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
41 10.3170 3.0110 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
42 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
43 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
44 9.9560 1.4220 21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
45 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
46 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
47 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
48 M END
49 $$$$