annotate test-data/transfs.sdf @ 12:1c66bf08f687 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:13 -0400
parents e6011617c748
children
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34 10 11 1 0
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38 16 17 1 0
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bgruening
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e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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44 > <CHROM.1> (1)
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47
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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48 > <Name> (1)
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bgruening
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49 NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
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50
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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51 > <RI> (1)
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bgruening
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diff changeset
52 1.41352e+07
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53
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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56
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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58 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
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59
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61 libRbt.so (2013.1, Build901 2013/11/27)
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62
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bgruening
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67 receptor.prm
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bgruening
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69 > <SCORE> (1)
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72 > <SCORE.INTER> (1)
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bgruening
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84 > <SCORE.INTER.ROT> (1)
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diff changeset
86
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
87 > <SCORE.INTER.VDW> (1)
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
88 -22.4523
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bgruening
parents:
diff changeset
89
e6011617c748 "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
91 -0.933318
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bgruening
parents:
diff changeset
92
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
93 > <SCORE.INTRA> (1)
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
95
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
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bgruening
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diff changeset
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bgruening
parents:
diff changeset
98
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bgruening
parents:
diff changeset
99 > <SCORE.INTRA.DIHEDRAL.0> (1)
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bgruening
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diff changeset
100 10.7462
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bgruening
parents:
diff changeset
101
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bgruening
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diff changeset
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bgruening
parents:
diff changeset
103 0
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bgruening
parents:
diff changeset
104
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bgruening
parents:
diff changeset
105 > <SCORE.INTRA.POLAR.0> (1)
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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)
e6011617c748 "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
110
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bgruening
parents:
diff changeset
111 > <SCORE.INTRA.REPUL.0> (1)
e6011617c748 "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
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diff changeset
113
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bgruening
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diff changeset
114 > <SCORE.INTRA.VDW> (1)
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
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diff changeset
118 0.160377
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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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diff changeset
123 > <SCORE.RESTR> (1)
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bgruening
parents:
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124
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bgruening
parents:
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125
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bgruening
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bgruening
parents:
diff changeset
127 0
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bgruening
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128
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bgruening
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diff changeset
129 > <SCORE.SYSTEM> (1)
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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
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bgruening
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bgruening
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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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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
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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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172 dataset_14281034.dat
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bgruening
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174 > <Max_SuCOS_Index> (1)
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bgruening
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175 11
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bgruening
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bgruening
parents:
diff changeset
177 > <Cum_SuCOS_Score> (1)
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bgruening
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178 3.7946511319966216
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bgruening
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diff changeset
179
e6011617c748 "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)
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
181 0.9189792141377946
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
182
e6011617c748 "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)
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
184 6.6703230498554467
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
185
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
186 $$$$