Mercurial > repos > bgruening > openduck_run_smd

annotate test-data/ligand_wqb.mol @ 0:05c95b16823b draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:46 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
1 ligand.pdb
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
2 OpenBabel03242012003D
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
3
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
4 15 16 0 0 1 0 0 0 0 0999 V2000
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
5 15.4350 16.8530 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
6 16.5900 17.0760 19.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
7 16.7440 17.0260 18.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
8 15.6650 17.7690 17.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
9 16.3420 18.3730 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
10 15.3430 19.1170 15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
11 17.4900 17.3220 20.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
12 17.0380 17.3010 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
13 17.7020 17.5270 23.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
14 16.8750 17.4100 24.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
15 15.4120 17.0790 24.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
16 14.7400 16.8560 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
17 13.5080 16.5760 23.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
18 15.6460 16.9830 21.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
19 18.9000 17.7960 23.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
20 2 1 2 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
21 2 7 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
22 3 2 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
23 4 3 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
24 5 4 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
25 6 5 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
26 7 8 2 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
27 8 9 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
28 9 15 2 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
29 9 10 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
30 11 10 2 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
31 12 11 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
32 13 12 2 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
33 14 1 1 6 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
34 14 8 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
35 14 12 1 0 0 0 0
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
36 M END
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
37 > <SCORE.DUCK_WQB>
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
38 -0.015815293149895382
05c95b16823b "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
bgruening
parents:
diff changeset
39 $$$$