annotate test-data/transfs_changed_name.sdf @ 11:b59c91adeac1 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:11:07 -0400
parents e6011617c748
children
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e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
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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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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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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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58 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
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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>
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bgruening
parents:
diff changeset
88 -22.4523
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bgruening
parents:
diff changeset
89
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bgruening
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diff changeset
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bgruening
parents:
diff changeset
91 -0.933318
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bgruening
parents:
diff changeset
92
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bgruening
parents:
diff changeset
93 > <SCORE.INTRA>
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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
96 > <SCORE.INTRA.DIHEDRAL>
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bgruening
parents:
diff changeset
97 -1.88099
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bgruening
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diff changeset
98
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bgruening
parents:
diff changeset
99 > <SCORE.INTRA.DIHEDRAL.0>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
100 10.7462
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bgruening
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diff changeset
101
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bgruening
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diff changeset
102 > <SCORE.INTRA.POLAR>
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bgruening
parents:
diff changeset
103 0
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bgruening
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diff changeset
104
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bgruening
parents:
diff changeset
105 > <SCORE.INTRA.POLAR.0>
e6011617c748 "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
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
108 > <SCORE.INTRA.REPUL>
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
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
111 > <SCORE.INTRA.REPUL.0>
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
parents:
diff changeset
113
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bgruening
parents:
diff changeset
114 > <SCORE.INTRA.VDW>
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
116
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bgruening
parents:
diff changeset
117 > <SCORE.INTRA.VDW.0>
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bgruening
parents:
diff changeset
118 0.160377
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bgruening
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diff changeset
119
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bgruening
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diff changeset
120 > <SCORE.INTRA.norm>
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bgruening
parents:
diff changeset
121 -0.137303
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bgruening
parents:
diff changeset
122
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
123 > <SCORE.RESTR>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
124
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
125
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
126 > <SCORE.RESTR.norm>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
127 0
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bgruening
parents:
diff changeset
128
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
129 > <SCORE.SYSTEM>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
130 -12.1428
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bgruening
parents:
diff changeset
131
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
132 > <SCORE.SYSTEM.CONST>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
133 0
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bgruening
parents:
diff changeset
134
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bgruening
parents:
diff changeset
135 > <SCORE.SYSTEM.DIHEDRAL>
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bgruening
parents:
diff changeset
136 0.706521
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bgruening
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diff changeset
137
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
138 > <SCORE.SYSTEM.POLAR>
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bgruening
parents:
diff changeset
139 -3.2443
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bgruening
parents:
diff changeset
140
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
141 > <SCORE.SYSTEM.REPUL>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
142 0.676691
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bgruening
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diff changeset
143
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bgruening
parents:
diff changeset
144 > <SCORE.SYSTEM.VDW>
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bgruening
parents:
diff changeset
145 -4.8489
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bgruening
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146
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
147 > <SCORE.SYSTEM.norm>
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bgruening
parents:
diff changeset
148 -0.714283
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bgruening
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diff changeset
149
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bgruening
parents:
diff changeset
150 > <SCORE.heavy>
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bgruening
parents:
diff changeset
151 17
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bgruening
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152
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bgruening
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153 > <SCORE.norm>
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bgruening
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diff changeset
154 -1.7849
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bgruening
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155
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bgruening
parents:
diff changeset
156 > <TransFSReceptor>
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bgruening
parents:
diff changeset
157 receptor
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bgruening
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158
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bgruening
parents:
diff changeset
159 > <TransFSScore>
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bgruening
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diff changeset
160 0.999997
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bgruening
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bgruening
parents:
diff changeset
162 > <Max_SuCOS_Score>
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bgruening
parents:
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163 0.44454780182058773
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bgruening
parents:
diff changeset
165 > <Max_SuCOS_FeatureMap_Score>
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bgruening
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166 0.19084575451625094
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bgruening
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bgruening
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168 > <Max_SuCOS_Protrude_Score>
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bgruening
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169 0.69824984912492449
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bgruening
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bgruening
parents:
diff changeset
171 > <Max_SuCOS_Cluster>
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bgruening
parents:
diff changeset
172 dataset_14281034.dat
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bgruening
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bgruening
parents:
diff changeset
174 > <Max_SuCOS_Index>
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bgruening
parents:
diff changeset
175 11
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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diff changeset
176
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
177 > <Cum_SuCOS_Score>
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
parents:
diff changeset
178 3.7946511319966216
e6011617c748 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
bgruening
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179
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bgruening
parents:
diff changeset
180 > <Cum_SuCOS_FeatureMap_Score>
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>
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 $$$$