annotate test-data/mol_0.sdf @ 6:d57735dd27b0 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 387787f65d3c245cd3e7449d92c5b8b511bc60f0"
author bgruening
date Tue, 30 Jun 2020 15:10:54 -0400
parents 0850f2dfba13
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
2
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
1
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
2 Chemfp
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
3
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
4 21 21 0 0 0 0 0 0 0 0999 V2000
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
5 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
6 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
7 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
8 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
9 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
10 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
11 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
12 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
13 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
14 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
15 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
16 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
17 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
18 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
19 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
20 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
21 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
22 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
23 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
24 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
25 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
26 1 5 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
27 1 12 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
28 2 11 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
29 2 21 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
30 3 11 2 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
31 4 12 2 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
32 5 6 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
33 5 7 2 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
34 6 8 2 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
35 6 11 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
36 7 9 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
37 7 14 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
38 8 10 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
39 8 15 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
40 9 10 2 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
41 9 16 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
42 10 17 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
43 12 13 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
44 13 18 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
45 13 19 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
46 13 20 1 0 0 0 0
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
47 M END
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
48 > <PUBCHEM_COMPOUND_CID>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
49 2244
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
50
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
51 > <PUBCHEM_CONFORMER_RMSD>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
52 0.6
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
53
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
54 > <PUBCHEM_CONFORMER_DIVERSEORDER>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
55 1
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
56 11
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
57 10
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
58 3
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
59 15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
60 17
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
61 13
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
62 5
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
63 16
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
64 7
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
65 14
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
66 9
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
67 8
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
68 4
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
69 18
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
70 6
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
71 12
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
72 2
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
73
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
75 18
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
76 1 -0.23
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
77 10 -0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
78 11 0.63
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
79 12 0.66
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
80 13 0.06
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
81 14 0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
82 15 0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
83 16 0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
84 17 0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
85 2 -0.65
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
86 21 0.5
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
87 3 -0.57
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
88 4 -0.57
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
89 5 0.08
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
90 6 0.09
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
91 7 -0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
92 8 -0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
93 9 -0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
94
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
95 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
96 3
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
97
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
98 > <PUBCHEM_CONFORMER_ID>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
99 000008C400000001
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
100
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
101 > <PUBCHEM_MMFF94_ENERGY>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
102 39.5952
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
103
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
104 > <PUBCHEM_FEATURE_SELFOVERLAP>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
105 25.432
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
106
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
107 > <PUBCHEM_SHAPE_FINGERPRINT>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
108 1 1 18265615372930943622
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
109 100427 49 16967750034970055351
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
110 12138202 97 18271247217817981012
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
111 12423570 1 16692715976000295083
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
112 12524768 44 16753525617747228747
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
113 12716758 59 18341332292274886536
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
114 13024252 1 17968377969333732145
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
115 14181834 199 17830728755827362645
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
116 14614273 12 18262232214645093005
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
117 15207287 21 17703787037639964108
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
118 15775835 57 18340488876329928641
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
119 16945 1 18271533103414939405
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
120 193761 8 17907860604865584321
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
121 20645476 183 17677348215414174190
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
122 20871998 184 18198632231250704846
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
123 21040471 1 18411412921197846465
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
124 21501502 16 18123463883164380929
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
125 23402539 116 18271795865171824860
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
126 23419403 2 13539898140662769886
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
127 23552423 10 18048876295495619569
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
128 23559900 14 18272369794190581304
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
129 241688 4 16179044415907240795
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
130 257057 1 17478316999871287486
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
131 2748010 2 18339085878070479087
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
132 305870 269 18263645056784260212
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
133 528862 383 18117272558388284091
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
134 53812653 8 18410289211719108569
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
135 7364860 26 17910392788380644719
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
136 81228 2 18050568744116491203
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
137
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
138 > <PUBCHEM_SHAPE_MULTIPOLES>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
139 244.06
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
140 3.86
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
141 2.45
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
142 0.89
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
143 1.95
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
144 1.58
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
145 0.15
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
146 -1.85
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
147 0.38
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
148 -0.61
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
149 -0.02
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
150 0.29
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
151 0.01
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
152 -0.33
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
153
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
154 > <PUBCHEM_SHAPE_SELFOVERLAP>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
155 513.037
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
156
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
157 > <PUBCHEM_SHAPE_VOLUME>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
158 136
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
159
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
160 > <PUBCHEM_COORDINATE_TYPE>
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
161 2
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
162 5
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
163 10
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
164
d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
bgruening
parents:
diff changeset
165 $$$$