Mercurial > repos > bgruening > ctb_rdkit_describtors

annotate test-data/CID_3037.sdf @ 0:d7ea4e8cb1f3 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
author bgruening
date Sat, 20 May 2017 12:41:19 -0400
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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53 12 22 1 0 0 0 0
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d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
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84 10 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
85 11 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
86 12 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
87 13 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
88 14 0.18
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
89 15 0.18
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
90 16 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
91 17 -0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
92 2 -0.18
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
93 20 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
94 21 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
95 22 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
96 23 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
97 24 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
98 25 0.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
99 26 0.45
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
100 27 0.45
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
101 3 -0.53
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
102 4 -0.53
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
103 5 0.29
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
104 6 -0.14
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
105 7 -0.14
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
106 8 0.08
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
107 9 0.08
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
108
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
109 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
110 2
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
111
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
112 > <PUBCHEM_PHARMACOPHORE_FEATURES>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
113 4
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
114 1 3 donor
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
115 1 4 donor
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
116 6 6 8 10 12 14 16 rings
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
117 6 7 9 11 13 15 17 rings
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
118
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
119 > <PUBCHEM_HEAVY_ATOM_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
120 17
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
121
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
122 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
123 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
124
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
125 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
126 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
127
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
128 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
129 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
130
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
131 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
132 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
133
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
134 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
135 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
136
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
137 > <PUBCHEM_COMPONENT_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
138 1
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
139
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
140 > <PUBCHEM_CACTVS_TAUTO_COUNT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
141 5
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
142
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
143 > <PUBCHEM_CONFORMER_ID>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
144 00000BDD00000008
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
145
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
146 > <PUBCHEM_MMFF94_ENERGY>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
147 44.6858
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
148
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
149 > <PUBCHEM_FEATURE_SELFOVERLAP>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
150 20.297
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
151
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
152 > <PUBCHEM_SHAPE_FINGERPRINT>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
153 10062212 137 18261117369936506423
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
154 104564 63 17986963035811110412
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
155 11458722 120 18339359768245870841
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
156 11471102 22 5472872458301843344
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
157 11578080 2 18190204380446433792
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
158 116883 192 18265608969609498196
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
159 12236239 1 18410856576819659107
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
160 12592029 89 18338223951597366363
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
161 13549 16 18410575084668353682
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
162 13693222 15 6555421915516066822
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
163 13764800 53 14189033175566991199
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
164 14115302 16 18186237320680093898
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
165 14341114 328 10087642619424135543
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
166 14787075 74 9511159855286719151
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
167 14993402 34 18410855451538227223
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
168 15099037 51 18340768233908588503
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
169 15207287 21 15719111361650760302
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
170 15375358 24 15647053767618106914
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
171 15775835 57 18272650117329930317
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
172 16945 1 17906452130063974618
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
173 17834072 14 15936410035134206066
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
174 18186145 218 17132117918276567720
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
175 19422 9 18271525295227750719
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
176 20279233 1 15719389529571237654
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
177 20645476 183 18339080393619327415
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
178 23402539 116 18186809105365620101
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
179 23402655 69 18342736308283284156
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
180 23559900 14 17603590712323212176
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
181 25 1 17561083592297532664
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
182 26918003 58 6266902359448424189
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
183 296302 2 15213020427345972082
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
184 3082319 5 18338798905472319583
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
185 34934 24 18341891845236497020
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
186 633830 44 17703790310130762689
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
187 74978 22 18266740181857992718
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
188 7832392 63 18340206284835898173
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
189 81228 2 15720767252053392762
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
190 9981440 41 17403743242177431832
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
191
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
192 > <PUBCHEM_SHAPE_MULTIPOLES>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
193 341.85
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
194 8.38
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
195 1.9
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
196 1.1
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
197 0.02
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
198 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
199 -1.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
200 1.94
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
201 -0.01
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
202 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
203 -0.39
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
204 -4.15
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
205 0.01
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
206 0
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
207
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
208 > <PUBCHEM_SHAPE_SELFOVERLAP>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
209 722.787
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
210
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
211 > <PUBCHEM_SHAPE_VOLUME>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
212 193
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
213
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
214 > <PUBCHEM_COORDINATE_TYPE>
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
215 2
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
216 5
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
217 255
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
218
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
219 $$$$
d7ea4e8cb1f3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
bgruening
parents:
diff changeset
220