annotate test-data/mol_0.sdf @ 10:2dae863c8f42 draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 5d21f3d6a3a84b4737a2091ae0d772471eb389dd
author bgruening
date Thu, 23 May 2024 15:03:47 +0000
parents 0850f2dfba13
children
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d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
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d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
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d150ac3d853d "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
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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 $$$$