annotate test-data/transfs.sdf @ 10:c427987b54fd draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:42:06 -0400
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c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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32 9 10 1 0
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33 9 14 1 0
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34 10 11 1 0
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35 10 12 2 0
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36 10 13 2 0
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37 14 15 2 0
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38 16 17 1 0
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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39 M CHG 1 16 1
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40 M END
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41 > <CHROM.0> (1)
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bgruening
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43
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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44 > <CHROM.1> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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bgruening
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47
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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48 > <Name> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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49 NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
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50
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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51 > <RI> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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diff changeset
52 1.41352e+07
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53
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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54 > <Rbt.Current_Directory> (1)
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55 /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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56
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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57 > <Rbt.Executable> (1)
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58 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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59
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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60 > <Rbt.Library> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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61 libRbt.so (2013.1, Build901 2013/11/27)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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62
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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63 > <Rbt.Parameter_File> (1)
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64 /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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65
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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66 > <Rbt.Receptor> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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67 receptor.prm
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68
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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69 > <SCORE> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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72 > <SCORE.INTER> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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bgruening
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75 > <SCORE.INTER.CONST> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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76 1
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78 > <SCORE.INTER.POLAR> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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81 > <SCORE.INTER.REPUL> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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83
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84 > <SCORE.INTER.ROT> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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diff changeset
86
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
87 > <SCORE.INTER.VDW> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
88 -22.4523
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
89
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
90 > <SCORE.INTER.norm> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
91 -0.933318
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bgruening
parents:
diff changeset
92
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
93 > <SCORE.INTRA> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
94 -2.33416
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bgruening
parents:
diff changeset
95
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
96 > <SCORE.INTRA.DIHEDRAL> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
97 -1.88099
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
99 > <SCORE.INTRA.DIHEDRAL.0> (1)
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bgruening
parents:
diff changeset
100 10.7462
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bgruening
parents:
diff changeset
101
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bgruening
parents:
diff changeset
102 > <SCORE.INTRA.POLAR> (1)
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bgruening
parents:
diff changeset
103 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
105 > <SCORE.INTRA.POLAR.0> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
106 0
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bgruening
parents:
diff changeset
107
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bgruening
parents:
diff changeset
108 > <SCORE.INTRA.REPUL> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
109 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
111 > <SCORE.INTRA.REPUL.0> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
112 0
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bgruening
parents:
diff changeset
113
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bgruening
parents:
diff changeset
114 > <SCORE.INTRA.VDW> (1)
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bgruening
parents:
diff changeset
115 -1.39366
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
117 > <SCORE.INTRA.VDW.0> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
118 0.160377
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
120 > <SCORE.INTRA.norm> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
123 > <SCORE.RESTR> (1)
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
125
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bgruening
parents:
diff changeset
126 > <SCORE.RESTR.norm> (1)
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bgruening
parents:
diff changeset
127 0
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bgruening
parents:
diff changeset
128
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bgruening
parents:
diff changeset
129 > <SCORE.SYSTEM> (1)
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
133 0
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bgruening
parents:
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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142 0.676691
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
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bgruening
parents:
diff changeset
172 dataset_14281034.dat
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bgruening
parents:
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bgruening
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bgruening
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bgruening
parents:
diff changeset
177 > <Cum_SuCOS_Score> (1)
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bgruening
parents:
diff changeset
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bgruening
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diff changeset
179
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
180 > <Cum_SuCOS_FeatureMap_Score> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
181 0.9189792141377946
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
182
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
183 > <Cum_SuCOS_Protrude_Score> (1)
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
184 6.6703230498554467
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
185
c427987b54fd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
186 $$$$