ro-crate 0.4.0
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- checksums.yaml +7 -0
- data/.github/workflows/docs.yml +25 -0
- data/.github/workflows/tests.yml +16 -0
- data/.gitignore +50 -0
- data/.ruby-version +1 -0
- data/Gemfile +3 -0
- data/Gemfile.lock +48 -0
- data/LICENSE +21 -0
- data/README.md +79 -0
- data/Rakefile +30 -0
- data/lib/ro_crate/json_ld_hash.rb +41 -0
- data/lib/ro_crate/model/contact_point.rb +13 -0
- data/lib/ro_crate/model/contextual_entity.rb +41 -0
- data/lib/ro_crate/model/crate.rb +211 -0
- data/lib/ro_crate/model/data_entity.rb +42 -0
- data/lib/ro_crate/model/directory.rb +60 -0
- data/lib/ro_crate/model/entity.rb +216 -0
- data/lib/ro_crate/model/entry.rb +57 -0
- data/lib/ro_crate/model/file.rb +76 -0
- data/lib/ro_crate/model/metadata.rb +38 -0
- data/lib/ro_crate/model/organization.rb +13 -0
- data/lib/ro_crate/model/person.rb +13 -0
- data/lib/ro_crate/model/preview.rb +43 -0
- data/lib/ro_crate/model/remote_entry.rb +46 -0
- data/lib/ro_crate/reader.rb +213 -0
- data/lib/ro_crate/ro-crate-preview.html.erb +55 -0
- data/lib/ro_crate/writer.rb +48 -0
- data/lib/ro_crate_ruby.rb +24 -0
- data/ro_crate.gemspec +18 -0
- data/test/crate_test.rb +201 -0
- data/test/directory_test.rb +45 -0
- data/test/entity_test.rb +73 -0
- data/test/fixtures/crate-spec1.1/file with spaces.txt +1 -0
- data/test/fixtures/crate-spec1.1/ro-crate-metadata.json +35 -0
- data/test/fixtures/data.csv +2 -0
- data/test/fixtures/directory.zip +0 -0
- data/test/fixtures/directory/data/binary.jpg +0 -0
- data/test/fixtures/directory/data/info.txt +1 -0
- data/test/fixtures/directory/data/nested.txt +1 -0
- data/test/fixtures/directory/info.txt +1 -0
- data/test/fixtures/directory/root.txt +1 -0
- data/test/fixtures/directory_crate/fish/data/binary.jpg +0 -0
- data/test/fixtures/directory_crate/fish/data/info.txt +1 -0
- data/test/fixtures/directory_crate/fish/data/nested.txt +1 -0
- data/test/fixtures/directory_crate/fish/info.txt +1 -0
- data/test/fixtures/directory_crate/fish/root.txt +1 -0
- data/test/fixtures/directory_crate/ro-crate-metadata.jsonld +25 -0
- data/test/fixtures/file with spaces.txt +1 -0
- data/test/fixtures/info.txt +1 -0
- data/test/fixtures/spaces/file with spaces.txt +1 -0
- data/test/fixtures/spaces/ro-crate-metadata.jsonld +25 -0
- data/test/fixtures/workflow-0.2.0.zip +0 -0
- data/test/fixtures/workflow-0.2.0/Dockerfile +1 -0
- data/test/fixtures/workflow-0.2.0/README.md +36 -0
- data/test/fixtures/workflow-0.2.0/ro-crate-metadata.jsonld +282 -0
- data/test/fixtures/workflow-0.2.0/test/test.sh +41 -0
- data/test/fixtures/workflow-0.2.0/tools/RetroPath2.cwl +94 -0
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|
+
<entry key="SkipThisColumn" type="xboolean" value="false"/>
|
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|
+
<entry key="ColumnName" type="xstring" value="Left"/>
|
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|
+
<config key="ColumnClass">
|
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|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
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|
+
<entry key="is_null" type="xboolean" value="false"/>
|
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|
+
</config>
|
46
|
+
</config>
|
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|
+
<config key="2">
|
48
|
+
<entry key="UserSetValues" type="xboolean" value="true"/>
|
49
|
+
<entry key="MissValuePattern" type="xstring" value=""/>
|
50
|
+
<entry key="FormatParameter" type="xstring" isnull="true" value=""/>
|
51
|
+
<entry key="ReadPossValsFromFile" type="xboolean" value="false"/>
|
52
|
+
<entry key="SkipThisColumn" type="xboolean" value="false"/>
|
53
|
+
<entry key="ColumnName" type="xstring" value="Right"/>
|
54
|
+
<config key="ColumnClass">
|
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|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
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|
+
<entry key="is_null" type="xboolean" value="false"/>
|
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|
+
</config>
|
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|
+
</config>
|
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|
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</config>
|
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|
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</config>
|
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|
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<config key="nodeAnnotation">
|
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|
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<entry key="text" type="xstring" value=""/>
|
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|
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<entry key="bgcolor" type="xint" value="16777215"/>
|
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|
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<entry key="x-coordinate" type="xint" value="713"/>
|
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|
+
<entry key="y-coordinate" type="xint" value="379"/>
|
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|
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<entry key="width" type="xint" value="134"/>
|
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|
+
<entry key="height" type="xint" value="19"/>
|
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|
+
<entry key="alignment" type="xstring" value="CENTER"/>
|
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|
+
<entry key="borderSize" type="xint" value="0"/>
|
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|
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<entry key="borderColor" type="xint" value="16777215"/>
|
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|
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<entry key="defFontSize" type="xint" value="11"/>
|
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|
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<entry key="annotation-version" type="xint" value="20151123"/>
|
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<config key="styles"/>
|
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|
+
</config>
|
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|
+
<entry key="customDescription" type="xstring" isnull="true" value=""/>
|
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|
+
<entry key="state" type="xstring" value="IDLE"/>
|
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|
+
<entry key="factory" type="xstring" value="org.knime.base.node.io.tablecreator.TableCreator2NodeFactory"/>
|
78
|
+
<entry key="node-name" type="xstring" value="Table Creator"/>
|
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|
+
<entry key="node-bundle-name" type="xstring" value="KNIME Base Nodes"/>
|
80
|
+
<entry key="node-bundle-symbolic-name" type="xstring" value="org.knime.base"/>
|
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|
+
<entry key="node-bundle-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
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|
+
<entry key="node-bundle-version" type="xstring" value="3.6.1.v201808311359"/>
|
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|
+
<entry key="node-feature-name" type="xstring" value="KNIME Core"/>
|
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|
+
<entry key="node-feature-symbolic-name" type="xstring" value="org.knime.features.base.feature.group"/>
|
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|
+
<entry key="node-feature-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
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|
+
<entry key="node-feature-version" type="xstring" value="3.6.1.v201809030900"/>
|
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|
+
<config key="factory_settings"/>
|
88
|
+
<entry key="name" type="xstring" value="Table Creator"/>
|
89
|
+
<entry key="hasContent" type="xboolean" value="false"/>
|
90
|
+
<entry key="isInactive" type="xboolean" value="false"/>
|
91
|
+
<config key="ports">
|
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|
+
<config key="port_1">
|
93
|
+
<entry key="index" type="xint" value="1"/>
|
94
|
+
<entry key="port_dir_location" type="xstring" isnull="true" value=""/>
|
95
|
+
</config>
|
96
|
+
</config>
|
97
|
+
<config key="filestores">
|
98
|
+
<entry key="file_store_location" type="xstring" isnull="true" value=""/>
|
99
|
+
<entry key="file_store_id" type="xstring" isnull="true" value=""/>
|
100
|
+
</config>
|
101
|
+
</config>
|
@@ -0,0 +1,137 @@
|
|
1
|
+
<?xml version="1.0" encoding="UTF-8"?>
|
2
|
+
<config xmlns="http://www.knime.org/2008/09/XMLConfig" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.knime.org/2008/09/XMLConfig http://www.knime.org/XMLConfig_2008_09.xsd" key="settings.xml">
|
3
|
+
<entry key="node_file" type="xstring" value="settings.xml"/>
|
4
|
+
<config key="flow_stack">
|
5
|
+
<config key="Loop_0">
|
6
|
+
<entry key="type" type="xstring" value="loopcontext"/>
|
7
|
+
</config>
|
8
|
+
<config key="Variable_1">
|
9
|
+
<entry key="type" type="xstring" value="variable"/>
|
10
|
+
<entry key="name" type="xstring" value="RowID"/>
|
11
|
+
<entry key="class" type="xstring" value="STRING"/>
|
12
|
+
<entry key="value" type="xstring" value=""/>
|
13
|
+
</config>
|
14
|
+
<config key="Variable_2">
|
15
|
+
<entry key="type" type="xstring" value="variable"/>
|
16
|
+
<entry key="name" type="xstring" value="SMILES"/>
|
17
|
+
<entry key="class" type="xstring" value="STRING"/>
|
18
|
+
<entry key="value" type="xstring" value=""/>
|
19
|
+
</config>
|
20
|
+
<config key="Variable_3">
|
21
|
+
<entry key="type" type="xstring" value="variable"/>
|
22
|
+
<entry key="name" type="xstring" value="Name"/>
|
23
|
+
<entry key="class" type="xstring" value="STRING"/>
|
24
|
+
<entry key="value" type="xstring" value=""/>
|
25
|
+
</config>
|
26
|
+
<config key="Variable_4">
|
27
|
+
<entry key="type" type="xstring" value="variable"/>
|
28
|
+
<entry key="name" type="xstring" value="maxIterations"/>
|
29
|
+
<entry key="class" type="xstring" value="INTEGER"/>
|
30
|
+
<entry key="value" type="xint" value="0"/>
|
31
|
+
</config>
|
32
|
+
<config key="Variable_5">
|
33
|
+
<entry key="type" type="xstring" value="variable"/>
|
34
|
+
<entry key="name" type="xstring" value="currentIteration"/>
|
35
|
+
<entry key="class" type="xstring" value="INTEGER"/>
|
36
|
+
<entry key="value" type="xint" value="0"/>
|
37
|
+
</config>
|
38
|
+
<config key="Loop_Execute_6">
|
39
|
+
<entry key="type" type="xstring" value="loopcontext_execute"/>
|
40
|
+
</config>
|
41
|
+
<config key="Variable_7">
|
42
|
+
<entry key="type" type="xstring" value="variable"/>
|
43
|
+
<entry key="name" type="xstring" value="RowID"/>
|
44
|
+
<entry key="class" type="xstring" value="STRING"/>
|
45
|
+
<entry key="value" type="xstring" value="Row0_1"/>
|
46
|
+
</config>
|
47
|
+
<config key="Variable_8">
|
48
|
+
<entry key="type" type="xstring" value="variable"/>
|
49
|
+
<entry key="name" type="xstring" value="SMILES"/>
|
50
|
+
<entry key="class" type="xstring" value="STRING"/>
|
51
|
+
<entry key="value" type="xstring" value="[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/>
|
52
|
+
</config>
|
53
|
+
<config key="Variable_9">
|
54
|
+
<entry key="type" type="xstring" value="variable"/>
|
55
|
+
<entry key="name" type="xstring" value="Name"/>
|
56
|
+
<entry key="class" type="xstring" value="STRING"/>
|
57
|
+
<entry key="value" type="xstring" value="all-trans-beta-carotene"/>
|
58
|
+
</config>
|
59
|
+
<config key="Variable_10">
|
60
|
+
<entry key="type" type="xstring" value="variable"/>
|
61
|
+
<entry key="name" type="xstring" value="maxIterations"/>
|
62
|
+
<entry key="class" type="xstring" value="INTEGER"/>
|
63
|
+
<entry key="value" type="xint" value="1"/>
|
64
|
+
</config>
|
65
|
+
<config key="Variable_11">
|
66
|
+
<entry key="type" type="xstring" value="variable"/>
|
67
|
+
<entry key="name" type="xstring" value="currentIteration"/>
|
68
|
+
<entry key="class" type="xstring" value="INTEGER"/>
|
69
|
+
<entry key="value" type="xint" value="0"/>
|
70
|
+
</config>
|
71
|
+
</config>
|
72
|
+
<config key="internal_node_subsettings">
|
73
|
+
<entry key="memory_policy" type="xstring" value="CacheSmallInMemory"/>
|
74
|
+
</config>
|
75
|
+
<config key="model">
|
76
|
+
<config key="CFG_FAILONMISS_Internals">
|
77
|
+
<entry key="SettingsModelID" type="xstring" value="SMID_string"/>
|
78
|
+
<entry key="EnabledStatus" type="xboolean" value="true"/>
|
79
|
+
</config>
|
80
|
+
<entry key="CFG_FAILONMISS" type="xstring" value="Fail"/>
|
81
|
+
<config key="CFG_Integer_Internals">
|
82
|
+
<entry key="SettingsModelID" type="xstring" value="SMID_integer"/>
|
83
|
+
<entry key="EnabledStatus" type="xboolean" value="false"/>
|
84
|
+
</config>
|
85
|
+
<entry key="CFG_Integer" type="xint" value="0"/>
|
86
|
+
<config key="CFG_Double_Internals">
|
87
|
+
<entry key="SettingsModelID" type="xstring" value="SMID_double"/>
|
88
|
+
<entry key="EnabledStatus" type="xboolean" value="false"/>
|
89
|
+
</config>
|
90
|
+
<entry key="CFG_Double" type="xdouble" value="0.0"/>
|
91
|
+
<config key="CFG_String_Internals">
|
92
|
+
<entry key="SettingsModelID" type="xstring" value="SMID_string"/>
|
93
|
+
<entry key="EnabledStatus" type="xboolean" value="false"/>
|
94
|
+
</config>
|
95
|
+
<entry key="CFG_String" type="xstring" value=""/>
|
96
|
+
</config>
|
97
|
+
<config key="nodeAnnotation">
|
98
|
+
<entry key="text" type="xstring" value="Each Source"/>
|
99
|
+
<entry key="bgcolor" type="xint" value="16777215"/>
|
100
|
+
<entry key="x-coordinate" type="xint" value="433"/>
|
101
|
+
<entry key="y-coordinate" type="xint" value="159"/>
|
102
|
+
<entry key="width" type="xint" value="134"/>
|
103
|
+
<entry key="height" type="xint" value="19"/>
|
104
|
+
<entry key="alignment" type="xstring" value="CENTER"/>
|
105
|
+
<entry key="borderSize" type="xint" value="0"/>
|
106
|
+
<entry key="borderColor" type="xint" value="16777215"/>
|
107
|
+
<entry key="defFontSize" type="xint" value="11"/>
|
108
|
+
<entry key="annotation-version" type="xint" value="20151123"/>
|
109
|
+
<config key="styles"/>
|
110
|
+
</config>
|
111
|
+
<entry key="customDescription" type="xstring" isnull="true" value=""/>
|
112
|
+
<entry key="state" type="xstring" value="IDLE"/>
|
113
|
+
<entry key="factory" type="xstring" value="org.knime.base.node.flowvariable.variableloophead.LoopStartVariableNodeFactory"/>
|
114
|
+
<entry key="node-name" type="xstring" value="Table Row To Variable Loop Start"/>
|
115
|
+
<entry key="node-bundle-name" type="xstring" value="KNIME Base Nodes"/>
|
116
|
+
<entry key="node-bundle-symbolic-name" type="xstring" value="org.knime.base"/>
|
117
|
+
<entry key="node-bundle-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
118
|
+
<entry key="node-bundle-version" type="xstring" value="3.6.1.v201808311359"/>
|
119
|
+
<entry key="node-feature-name" type="xstring" value="KNIME Core"/>
|
120
|
+
<entry key="node-feature-symbolic-name" type="xstring" value="org.knime.features.base.feature.group"/>
|
121
|
+
<entry key="node-feature-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
122
|
+
<entry key="node-feature-version" type="xstring" value="3.6.1.v201809030900"/>
|
123
|
+
<config key="factory_settings"/>
|
124
|
+
<entry key="name" type="xstring" value="Table Row To Variable Loop Start"/>
|
125
|
+
<entry key="hasContent" type="xboolean" value="false"/>
|
126
|
+
<entry key="isInactive" type="xboolean" value="false"/>
|
127
|
+
<config key="ports">
|
128
|
+
<config key="port_1">
|
129
|
+
<entry key="index" type="xint" value="1"/>
|
130
|
+
<entry key="port_dir_location" type="xstring" isnull="true" value=""/>
|
131
|
+
</config>
|
132
|
+
</config>
|
133
|
+
<config key="filestores">
|
134
|
+
<entry key="file_store_location" type="xstring" isnull="true" value=""/>
|
135
|
+
<entry key="file_store_id" type="xstring" isnull="true" value=""/>
|
136
|
+
</config>
|
137
|
+
</config>
|
@@ -0,0 +1,1687 @@
|
|
1
|
+
<?xml version="1.0" encoding="UTF-8"?>
|
2
|
+
<config xmlns="http://www.knime.org/2008/09/XMLConfig" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.knime.org/2008/09/XMLConfig http://www.knime.org/XMLConfig_2008_09.xsd" key="settings.xml">
|
3
|
+
<entry key="node_file" type="xstring" value="settings.xml"/>
|
4
|
+
<config key="flow_stack"/>
|
5
|
+
<config key="internal_node_subsettings">
|
6
|
+
<entry key="memory_policy" type="xstring" value="CacheSmallInMemory"/>
|
7
|
+
</config>
|
8
|
+
<config key="model">
|
9
|
+
<config key="individual_settings">
|
10
|
+
<config key="0">
|
11
|
+
<config key="column_names">
|
12
|
+
<entry key="array-size" type="xint" value="16"/>
|
13
|
+
<entry key="0" type="xstring" value="Transformation ID"/>
|
14
|
+
<entry key="1" type="xstring" value="Reaction SMILES"/>
|
15
|
+
<entry key="2" type="xstring" value="Substrate SMILES"/>
|
16
|
+
<entry key="3" type="xstring" value="Substrate InChI"/>
|
17
|
+
<entry key="4" type="xstring" value="Product SMILES"/>
|
18
|
+
<entry key="5" type="xstring" value="Product InChI"/>
|
19
|
+
<entry key="6" type="xstring" value="In Sink"/>
|
20
|
+
<entry key="7" type="xstring" value="Sink name"/>
|
21
|
+
<entry key="8" type="xstring" value="Diameter"/>
|
22
|
+
<entry key="9" type="xstring" value="Rule ID"/>
|
23
|
+
<entry key="10" type="xstring" value="EC number"/>
|
24
|
+
<entry key="11" type="xstring" value="Score"/>
|
25
|
+
<entry key="12" type="xstring" value="Iteration"/>
|
26
|
+
<entry key="13" type="xstring" value="Starting Source"/>
|
27
|
+
<entry key="14" type="xstring" value="Starting Source SMILES"/>
|
28
|
+
<entry key="15" type="xstring" value="Initial source"/>
|
29
|
+
</config>
|
30
|
+
<entry key="case_insensitive_name_matching" type="xboolean" value="false"/>
|
31
|
+
<entry key="reject_on_missing_value" type="xboolean" value="false"/>
|
32
|
+
<entry key="datatype_handling" type="xstring" value="FAIL"/>
|
33
|
+
<entry key="domain_handling_possible_values" type="xstring" value="NONE"/>
|
34
|
+
<entry key="domain_handling_min_max" type="xstring" value="NONE"/>
|
35
|
+
<entry key="colum_missing_handling" type="xstring" value="FILL_WITH_MISSINGS"/>
|
36
|
+
</config>
|
37
|
+
</config>
|
38
|
+
<entry key="unkown_columns_handling" type="xstring" value="REMOVE"/>
|
39
|
+
<entry key="rejecting_behavior" type="xstring" value="FAIL_NODE"/>
|
40
|
+
<config key="data_table_spec">
|
41
|
+
<entry key="spec_name" type="xstring" value="default"/>
|
42
|
+
<entry key="number_columns" type="xint" value="16"/>
|
43
|
+
<config key="column_spec_0">
|
44
|
+
<entry key="column_name" type="xstring" value="Initial source"/>
|
45
|
+
<config key="element_names">
|
46
|
+
<entry key="array-size" type="xint" value="0"/>
|
47
|
+
</config>
|
48
|
+
<config key="column_type">
|
49
|
+
<config key="collection_element_type">
|
50
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
51
|
+
</config>
|
52
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.collection.SetCell"/>
|
53
|
+
</config>
|
54
|
+
<config key="column_domain"/>
|
55
|
+
<config key="column_properties"/>
|
56
|
+
</config>
|
57
|
+
<config key="column_spec_1">
|
58
|
+
<entry key="column_name" type="xstring" value="Transformation ID"/>
|
59
|
+
<config key="element_names">
|
60
|
+
<entry key="array-size" type="xint" value="0"/>
|
61
|
+
</config>
|
62
|
+
<config key="column_type">
|
63
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
64
|
+
</config>
|
65
|
+
<config key="column_domain">
|
66
|
+
<config key="possible_values">
|
67
|
+
<entry key="array-size" type="xint" value="42"/>
|
68
|
+
<config key="0">
|
69
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
70
|
+
<config key="org.knime.core.data.def.StringCell">
|
71
|
+
<entry key="StringCell" type="xstring" value="TRS_0_0_1"/>
|
72
|
+
</config>
|
73
|
+
</config>
|
74
|
+
<config key="1">
|
75
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
76
|
+
<config key="org.knime.core.data.def.StringCell">
|
77
|
+
<entry key="StringCell" type="xstring" value="TRS_0_0_4"/>
|
78
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<config key="2">
|
81
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83
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<entry key="StringCell" type="xstring" value="TRS_0_0_2"/>
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|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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88
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<config key="org.knime.core.data.def.StringCell">
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89
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<entry key="StringCell" type="xstring" value="TRS_0_1_10"/>
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<config key="4">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_11"/>
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<config key="5">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_12"/>
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<config key="6">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_15"/>
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<config key="7">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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112
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_16"/>
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<config key="8">
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<entry key="StringCell" type="xstring" value="TRS_0_1_17"/>
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_18"/>
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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130
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<config key="org.knime.core.data.def.StringCell">
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<entry key="StringCell" type="xstring" value="TRS_0_1_19"/>
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<config key="11">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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136
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<config key="org.knime.core.data.def.StringCell">
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137
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<entry key="StringCell" type="xstring" value="TRS_0_1_2"/>
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<config key="12">
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141
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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142
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<config key="org.knime.core.data.def.StringCell">
|
143
|
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<entry key="StringCell" type="xstring" value="TRS_0_1_20"/>
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144
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</config>
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145
|
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</config>
|
146
|
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<config key="13">
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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148
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<config key="org.knime.core.data.def.StringCell">
|
149
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<entry key="StringCell" type="xstring" value="TRS_0_1_21"/>
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150
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153
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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154
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<config key="org.knime.core.data.def.StringCell">
|
155
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<entry key="StringCell" type="xstring" value="TRS_0_1_22"/>
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156
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</config>
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</config>
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158
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<config key="15">
|
159
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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160
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<config key="org.knime.core.data.def.StringCell">
|
161
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<entry key="StringCell" type="xstring" value="TRS_0_1_27"/>
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162
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</config>
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164
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|
165
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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166
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167
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<entry key="StringCell" type="xstring" value="TRS_0_1_3"/>
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169
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171
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172
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173
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<entry key="StringCell" type="xstring" value="TRS_0_1_4"/>
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175
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177
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178
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179
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<entry key="StringCell" type="xstring" value="TRS_0_1_5"/>
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180
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|
181
|
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182
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<config key="19">
|
183
|
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184
|
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<config key="org.knime.core.data.def.StringCell">
|
185
|
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<entry key="StringCell" type="xstring" value="TRS_0_1_7"/>
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186
|
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</config>
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187
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</config>
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<config key="20">
|
189
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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190
|
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<config key="org.knime.core.data.def.StringCell">
|
191
|
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<entry key="StringCell" type="xstring" value="TRS_0_1_8"/>
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192
|
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</config>
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193
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|
195
|
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196
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<config key="org.knime.core.data.def.StringCell">
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197
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<entry key="StringCell" type="xstring" value="TRS_0_1_9"/>
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198
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199
|
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|
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|
201
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202
|
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203
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<entry key="StringCell" type="xstring" value="TRS_0_1_14"/>
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205
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208
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|
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|
210
|
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211
|
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|
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|
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|
214
|
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|
215
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216
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217
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|
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|
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|
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|
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220
|
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|
221
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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268
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283
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293
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294
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295
|
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|
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298
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299
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304
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|
305
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307
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|
309
|
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310
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|
311
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312
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313
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|
314
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|
315
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316
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|
317
|
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318
|
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319
|
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|
320
|
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|
321
|
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|
322
|
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<config key="column_properties"/>
|
323
|
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|
324
|
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<config key="column_spec_2">
|
325
|
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<entry key="column_name" type="xstring" value="Reaction SMILES"/>
|
326
|
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<config key="element_names">
|
327
|
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<entry key="array-size" type="xint" value="0"/>
|
328
|
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|
329
|
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|
330
|
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|
331
|
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|
332
|
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<config key="column_domain">
|
333
|
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<config key="possible_values">
|
334
|
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|
335
|
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|
336
|
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|
337
|
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|
338
|
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|
339
|
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|
340
|
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|
341
|
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|
342
|
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|
343
|
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|
344
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|
345
|
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|
346
|
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|
347
|
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|
348
|
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|
349
|
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|
350
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351
|
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|
352
|
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|
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|
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|
354
|
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|
355
|
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|
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<config key="4">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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<config key="org.knime.core.data.def.StringCell">
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])([H])C([H])(C(=O)O[H])N([H])[H]"/>
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</config>
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</config>
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<config key="5">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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<config key="org.knime.core.data.def.StringCell">
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H]"/>
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</config>
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</config>
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<config key="6">
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
373
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<config key="org.knime.core.data.def.StringCell">
|
374
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H].[H]OP(=O)(O[H])O[H]"/>
|
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</config>
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</config>
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|
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<config key="7">
|
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|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
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|
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<config key="org.knime.core.data.def.StringCell">
|
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|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H].[H]OP(=O)(O[H])O[H]"/>
|
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|
+
</config>
|
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|
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</config>
|
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|
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<config key="8">
|
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|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
385
|
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<config key="org.knime.core.data.def.StringCell">
|
386
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H].[H]OP(=O)(O[H])O[H]"/>
|
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|
+
</config>
|
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|
+
</config>
|
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|
+
<config key="9">
|
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|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
391
|
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<config key="org.knime.core.data.def.StringCell">
|
392
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H].[H]OP(=O)(O[H])O[H]"/>
|
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|
+
</config>
|
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|
+
</config>
|
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|
+
<config key="10">
|
396
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
397
|
+
<config key="org.knime.core.data.def.StringCell">
|
398
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])([H])N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H].[H]OP(=O)(O[H])O[H]"/>
|
399
|
+
</config>
|
400
|
+
</config>
|
401
|
+
<config key="11">
|
402
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
403
|
+
<config key="org.knime.core.data.def.StringCell">
|
404
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]N=C(O[H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H].[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
405
|
+
</config>
|
406
|
+
</config>
|
407
|
+
<config key="12">
|
408
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
409
|
+
<config key="org.knime.core.data.def.StringCell">
|
410
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N=C(O[H])C([H])([H])N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]O[H]"/>
|
411
|
+
</config>
|
412
|
+
</config>
|
413
|
+
<config key="13">
|
414
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
415
|
+
<config key="org.knime.core.data.def.StringCell">
|
416
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])([H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H][N+]([H])([H])[H]"/>
|
417
|
+
</config>
|
418
|
+
</config>
|
419
|
+
<config key="14">
|
420
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
421
|
+
<config key="org.knime.core.data.def.StringCell">
|
422
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC1=NC([H])(C([H])([H])c2c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c2[H])C(O[H])=NC1([H])C([H])([H])O[H].[H]O[H]"/>
|
423
|
+
</config>
|
424
|
+
</config>
|
425
|
+
<config key="15">
|
426
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
427
|
+
<config key="org.knime.core.data.def.StringCell">
|
428
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c1C([H])([H])[H]>>[H]O[H].[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])OC(=O)C([H])([H])[H])c([H])c1C([H])([H])[H]"/>
|
429
|
+
</config>
|
430
|
+
</config>
|
431
|
+
<config key="16">
|
432
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
433
|
+
<config key="org.knime.core.data.def.StringCell">
|
434
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]N=c1nc(O[H])c2c(n1[H])N([H])C([H])([H])C([H])(C([H])([H])N([H])c1c([H])c([H])c(C(=O)N([H])C([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])c([H])c1[H])N2[H].[H]OC(=O)C([H])(N=C([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
435
|
+
</config>
|
436
|
+
</config>
|
437
|
+
<config key="17">
|
438
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
439
|
+
<config key="org.knime.core.data.def.StringCell">
|
440
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])(N=C(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
441
|
+
</config>
|
442
|
+
</config>
|
443
|
+
<config key="18">
|
444
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
445
|
+
<config key="org.knime.core.data.def.StringCell">
|
446
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])([H])C(=NC([H])(C(=O)O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H])O[H]"/>
|
447
|
+
</config>
|
448
|
+
</config>
|
449
|
+
<config key="19">
|
450
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
451
|
+
<config key="org.knime.core.data.def.StringCell">
|
452
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]"/>
|
453
|
+
</config>
|
454
|
+
</config>
|
455
|
+
<config key="20">
|
456
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
457
|
+
<config key="org.knime.core.data.def.StringCell">
|
458
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]"/>
|
459
|
+
</config>
|
460
|
+
</config>
|
461
|
+
<config key="21">
|
462
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
463
|
+
<config key="org.knime.core.data.def.StringCell">
|
464
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])[H]"/>
|
465
|
+
</config>
|
466
|
+
</config>
|
467
|
+
<config key="22">
|
468
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
469
|
+
<config key="org.knime.core.data.def.StringCell">
|
470
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
471
|
+
</config>
|
472
|
+
</config>
|
473
|
+
<config key="23">
|
474
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
475
|
+
<config key="org.knime.core.data.def.StringCell">
|
476
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>O=O.[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
477
|
+
</config>
|
478
|
+
</config>
|
479
|
+
<config key="24">
|
480
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
481
|
+
<config key="org.knime.core.data.def.StringCell">
|
482
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])C(=O)O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
483
|
+
</config>
|
484
|
+
</config>
|
485
|
+
<config key="25">
|
486
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
487
|
+
<config key="org.knime.core.data.def.StringCell">
|
488
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
489
|
+
</config>
|
490
|
+
</config>
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491
|
+
<config key="26">
|
492
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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493
|
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<config key="org.knime.core.data.def.StringCell">
|
494
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])C([H])([H])C(=O)O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
495
|
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|
496
|
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|
497
|
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<config key="27">
|
498
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
499
|
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<config key="org.knime.core.data.def.StringCell">
|
500
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
501
|
+
</config>
|
502
|
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</config>
|
503
|
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<config key="28">
|
504
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
505
|
+
<config key="org.knime.core.data.def.StringCell">
|
506
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]O[H]"/>
|
507
|
+
</config>
|
508
|
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</config>
|
509
|
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<config key="29">
|
510
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
511
|
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<config key="org.knime.core.data.def.StringCell">
|
512
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
513
|
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</config>
|
514
|
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|
515
|
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<config key="30">
|
516
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
517
|
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<config key="org.knime.core.data.def.StringCell">
|
518
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
519
|
+
</config>
|
520
|
+
</config>
|
521
|
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<config key="31">
|
522
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
523
|
+
<config key="org.knime.core.data.def.StringCell">
|
524
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
525
|
+
</config>
|
526
|
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|
527
|
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<config key="32">
|
528
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
529
|
+
<config key="org.knime.core.data.def.StringCell">
|
530
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
531
|
+
</config>
|
532
|
+
</config>
|
533
|
+
<config key="33">
|
534
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
535
|
+
<config key="org.knime.core.data.def.StringCell">
|
536
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
537
|
+
</config>
|
538
|
+
</config>
|
539
|
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<config key="34">
|
540
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
541
|
+
<config key="org.knime.core.data.def.StringCell">
|
542
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])([H])N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])([H])N([H])[H]"/>
|
543
|
+
</config>
|
544
|
+
</config>
|
545
|
+
<config key="35">
|
546
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
547
|
+
<config key="org.knime.core.data.def.StringCell">
|
548
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
549
|
+
</config>
|
550
|
+
</config>
|
551
|
+
<config key="36">
|
552
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
553
|
+
<config key="org.knime.core.data.def.StringCell">
|
554
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]N=c1nc(O[H])c2c(n1[H])N([H])C([H])([H])C([H])(C([H])([H])N(C([H])=O)c1c([H])c([H])c(C(=O)N([H])C([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])c([H])c1[H])N2[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
555
|
+
</config>
|
556
|
+
</config>
|
557
|
+
<config key="37">
|
558
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
559
|
+
<config key="org.knime.core.data.def.StringCell">
|
560
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C(=NC([H])(C(=O)O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H])O[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H].[H]OC(=O)C([H])([H])C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]"/>
|
561
|
+
</config>
|
562
|
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</config>
|
563
|
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<config key="38">
|
564
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
565
|
+
<config key="org.knime.core.data.def.StringCell">
|
566
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]>>[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
567
|
+
</config>
|
568
|
+
</config>
|
569
|
+
<config key="39">
|
570
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
571
|
+
<config key="org.knime.core.data.def.StringCell">
|
572
|
+
<entry key="StringCell" type="xstring" value="[H]OC1=NC([H])(C([H])([H])c2c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c2[H])C(O[H])=NC1([H])C([H])([H])O[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])O[H].[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
573
|
+
</config>
|
574
|
+
</config>
|
575
|
+
<config key="40">
|
576
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
577
|
+
<config key="org.knime.core.data.def.StringCell">
|
578
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])OC(=O)C([H])([H])[H])c([H])c1C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c1C([H])([H])[H]"/>
|
579
|
+
</config>
|
580
|
+
</config>
|
581
|
+
<config key="41">
|
582
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
583
|
+
<config key="org.knime.core.data.def.StringCell">
|
584
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])OC(=O)C([H])([H])[H])c([H])c1C([H])([H])[H]>>[H]OC(=O)C([H])([H])[H].[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c1C([H])([H])[H]"/>
|
585
|
+
</config>
|
586
|
+
</config>
|
587
|
+
</config>
|
588
|
+
</config>
|
589
|
+
<config key="column_properties"/>
|
590
|
+
</config>
|
591
|
+
<config key="column_spec_3">
|
592
|
+
<entry key="column_name" type="xstring" value="Substrate SMILES"/>
|
593
|
+
<config key="element_names">
|
594
|
+
<entry key="array-size" type="xint" value="0"/>
|
595
|
+
</config>
|
596
|
+
<config key="column_type">
|
597
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
598
|
+
</config>
|
599
|
+
<config key="column_domain">
|
600
|
+
<config key="possible_values">
|
601
|
+
<entry key="array-size" type="xint" value="22"/>
|
602
|
+
<config key="0">
|
603
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
604
|
+
<config key="org.knime.core.data.def.StringCell">
|
605
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H]"/>
|
606
|
+
</config>
|
607
|
+
</config>
|
608
|
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<config key="1">
|
609
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
610
|
+
<config key="org.knime.core.data.def.StringCell">
|
611
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
612
|
+
</config>
|
613
|
+
</config>
|
614
|
+
<config key="2">
|
615
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
616
|
+
<config key="org.knime.core.data.def.StringCell">
|
617
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C([H])(C(=O)O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
618
|
+
</config>
|
619
|
+
</config>
|
620
|
+
<config key="3">
|
621
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
622
|
+
<config key="org.knime.core.data.def.StringCell">
|
623
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c1C([H])([H])[H]"/>
|
624
|
+
</config>
|
625
|
+
</config>
|
626
|
+
<config key="4">
|
627
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
628
|
+
<config key="org.knime.core.data.def.StringCell">
|
629
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=NC1([H])C([H])(C([H])([H])OP(=O)(O[H])O[H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C1([H])O[H])C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
630
|
+
</config>
|
631
|
+
</config>
|
632
|
+
<config key="5">
|
633
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
634
|
+
<config key="org.knime.core.data.def.StringCell">
|
635
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
636
|
+
</config>
|
637
|
+
</config>
|
638
|
+
<config key="6">
|
639
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
640
|
+
<config key="org.knime.core.data.def.StringCell">
|
641
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
642
|
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</config>
|
643
|
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</config>
|
644
|
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<config key="7">
|
645
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846
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847
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848
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<entry key="StringCell" type="xstring" value="InChI=1S/C41H67NO14/c1-7-8-11-24(3)39(56-37(49)20-29(40(51)52)18-28-16-25(4)38(50)26(5)17-28)34(55-36(48)21-30(41(53)54)19-35(46)47)15-23(2)14-31(43)12-9-10-13-32(44)22-33(45)27(6)42/h16-17,23-24,27,29-34,39,43-45,50H,7-15,18-22,42H2,1-6H3,(H,46,47)(H,51,52)(H,53,54)"/>
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849
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850
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851
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852
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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853
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<config key="org.knime.core.data.def.StringCell">
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854
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<entry key="StringCell" type="xstring" value="InChI=1S/C11H14O3/c1-7-5-9(3-4-10(12)13)6-8(2)11(7)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)"/>
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|
858
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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859
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<config key="org.knime.core.data.def.StringCell">
|
860
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<entry key="StringCell" type="xstring" value="InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)"/>
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861
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863
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|
864
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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865
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<config key="org.knime.core.data.def.StringCell">
|
866
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<entry key="StringCell" type="xstring" value="InChI=1S/C14H18N2O4/c1-7-3-9(4-8(2)12(7)18)5-10-13(19)16-11(6-17)14(20)15-10/h3-4,10-11,17-18H,5-6H2,1-2H3,(H,15,20)(H,16,19)"/>
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867
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868
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|
870
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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871
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<config key="org.knime.core.data.def.StringCell">
|
872
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<entry key="StringCell" type="xstring" value="InChI=1S/C11H14O3/c1-7-4-10(6-14-9(3)12)5-8(2)11(7)13/h4-5,13H,6H2,1-3H3"/>
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873
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874
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875
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<config key="21">
|
876
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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877
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<config key="org.knime.core.data.def.StringCell">
|
878
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<entry key="StringCell" type="xstring" value="InChI=1S/C16H16O3/c1-11-8-13(9-12(2)15(11)17)10-19-16(18)14-6-4-3-5-7-14/h3-9,17H,10H2,1-2H3"/>
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879
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880
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881
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882
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|
883
|
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<config key="column_properties"/>
|
884
|
+
</config>
|
885
|
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<config key="column_spec_5">
|
886
|
+
<entry key="column_name" type="xstring" value="Product SMILES"/>
|
887
|
+
<config key="element_names">
|
888
|
+
<entry key="array-size" type="xint" value="0"/>
|
889
|
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</config>
|
890
|
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<config key="column_type">
|
891
|
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<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
892
|
+
</config>
|
893
|
+
<config key="column_domain">
|
894
|
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<config key="possible_values">
|
895
|
+
<entry key="array-size" type="xint" value="43"/>
|
896
|
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<config key="0">
|
897
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
898
|
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<config key="org.knime.core.data.def.StringCell">
|
899
|
+
<entry key="StringCell" type="xstring" value="[H+]"/>
|
900
|
+
</config>
|
901
|
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</config>
|
902
|
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<config key="1">
|
903
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
904
|
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<config key="org.knime.core.data.def.StringCell">
|
905
|
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<entry key="StringCell" type="xstring" value="[H]O[H]"/>
|
906
|
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</config>
|
907
|
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</config>
|
908
|
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<config key="2">
|
909
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
910
|
+
<config key="org.knime.core.data.def.StringCell">
|
911
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c1C([H])([H])[H]"/>
|
912
|
+
</config>
|
913
|
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</config>
|
914
|
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<config key="3">
|
915
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
916
|
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<config key="org.knime.core.data.def.StringCell">
|
917
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
918
|
+
</config>
|
919
|
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|
920
|
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<config key="4">
|
921
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
922
|
+
<config key="org.knime.core.data.def.StringCell">
|
923
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])n([H])c2c([H])c([H])c([H])c([H])c12"/>
|
924
|
+
</config>
|
925
|
+
</config>
|
926
|
+
<config key="5">
|
927
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
928
|
+
<config key="org.knime.core.data.def.StringCell">
|
929
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C([H])(C(=O)O[H])N([H])[H]"/>
|
930
|
+
</config>
|
931
|
+
</config>
|
932
|
+
<config key="6">
|
933
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
934
|
+
<config key="org.knime.core.data.def.StringCell">
|
935
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H]"/>
|
936
|
+
</config>
|
937
|
+
</config>
|
938
|
+
<config key="7">
|
939
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
940
|
+
<config key="org.knime.core.data.def.StringCell">
|
941
|
+
<entry key="StringCell" type="xstring" value="[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H]"/>
|
942
|
+
</config>
|
943
|
+
</config>
|
944
|
+
<config key="8">
|
945
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
946
|
+
<config key="org.knime.core.data.def.StringCell">
|
947
|
+
<entry key="StringCell" type="xstring" value="[H]OP(=O)(O[H])O[H]"/>
|
948
|
+
</config>
|
949
|
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|
950
|
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<config key="9">
|
951
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
952
|
+
<config key="org.knime.core.data.def.StringCell">
|
953
|
+
<entry key="StringCell" type="xstring" value="[H]N=C(O[H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H]"/>
|
954
|
+
</config>
|
955
|
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</config>
|
956
|
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<config key="10">
|
957
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
958
|
+
<config key="org.knime.core.data.def.StringCell">
|
959
|
+
<entry key="StringCell" type="xstring" value="[H][N+]([H])([H])[H]"/>
|
960
|
+
</config>
|
961
|
+
</config>
|
962
|
+
<config key="11">
|
963
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
964
|
+
<config key="org.knime.core.data.def.StringCell">
|
965
|
+
<entry key="StringCell" type="xstring" value="[H]N=c1nc(O[H])c2c(n1[H])N([H])C([H])([H])C([H])(C([H])([H])N([H])c1c([H])c([H])c(C(=O)N([H])C([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])c([H])c1[H])N2[H]"/>
|
966
|
+
</config>
|
967
|
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</config>
|
968
|
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<config key="12">
|
969
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
970
|
+
<config key="org.knime.core.data.def.StringCell">
|
971
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]"/>
|
972
|
+
</config>
|
973
|
+
</config>
|
974
|
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<config key="13">
|
975
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
976
|
+
<config key="org.knime.core.data.def.StringCell">
|
977
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]"/>
|
978
|
+
</config>
|
979
|
+
</config>
|
980
|
+
<config key="14">
|
981
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
982
|
+
<config key="org.knime.core.data.def.StringCell">
|
983
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]"/>
|
984
|
+
</config>
|
985
|
+
</config>
|
986
|
+
<config key="15">
|
987
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
988
|
+
<config key="org.knime.core.data.def.StringCell">
|
989
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])[H]"/>
|
990
|
+
</config>
|
991
|
+
</config>
|
992
|
+
<config key="16">
|
993
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
994
|
+
<config key="org.knime.core.data.def.StringCell">
|
995
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
996
|
+
</config>
|
997
|
+
</config>
|
998
|
+
<config key="17">
|
999
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1000
|
+
<config key="org.knime.core.data.def.StringCell">
|
1001
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1002
|
+
</config>
|
1003
|
+
</config>
|
1004
|
+
<config key="18">
|
1005
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1006
|
+
<config key="org.knime.core.data.def.StringCell">
|
1007
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1008
|
+
</config>
|
1009
|
+
</config>
|
1010
|
+
<config key="19">
|
1011
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1012
|
+
<config key="org.knime.core.data.def.StringCell">
|
1013
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1014
|
+
</config>
|
1015
|
+
</config>
|
1016
|
+
<config key="20">
|
1017
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1018
|
+
<config key="org.knime.core.data.def.StringCell">
|
1019
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1020
|
+
</config>
|
1021
|
+
</config>
|
1022
|
+
<config key="21">
|
1023
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1024
|
+
<config key="org.knime.core.data.def.StringCell">
|
1025
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])(N([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1026
|
+
</config>
|
1027
|
+
</config>
|
1028
|
+
<config key="22">
|
1029
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1030
|
+
<config key="org.knime.core.data.def.StringCell">
|
1031
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])([H])N([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1032
|
+
</config>
|
1033
|
+
</config>
|
1034
|
+
<config key="23">
|
1035
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1036
|
+
<config key="org.knime.core.data.def.StringCell">
|
1037
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1038
|
+
</config>
|
1039
|
+
</config>
|
1040
|
+
<config key="24">
|
1041
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1042
|
+
<config key="org.knime.core.data.def.StringCell">
|
1043
|
+
<entry key="StringCell" type="xstring" value="[H]OC1=NC([H])(C([H])([H])c2c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c2[H])C(O[H])=NC1([H])C([H])([H])O[H]"/>
|
1044
|
+
</config>
|
1045
|
+
</config>
|
1046
|
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<config key="25">
|
1047
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1048
|
+
<config key="org.knime.core.data.def.StringCell">
|
1049
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])OC(=O)C([H])([H])[H])c([H])c1C([H])([H])[H]"/>
|
1050
|
+
</config>
|
1051
|
+
</config>
|
1052
|
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<config key="26">
|
1053
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1054
|
+
<config key="org.knime.core.data.def.StringCell">
|
1055
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C([H])O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
|
1056
|
+
</config>
|
1057
|
+
</config>
|
1058
|
+
<config key="27">
|
1059
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1060
|
+
<config key="org.knime.core.data.def.StringCell">
|
1061
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N=C(O[H])C([H])([H])[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H]"/>
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1062
|
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1063
|
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1064
|
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|
1065
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1066
|
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<config key="org.knime.core.data.def.StringCell">
|
1067
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C(=NC([H])(C(=O)O[H])C([H])([H])c1c([H])c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c1[H])O[H]"/>
|
1068
|
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|
1069
|
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1070
|
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<config key="29">
|
1071
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1072
|
+
<config key="org.knime.core.data.def.StringCell">
|
1073
|
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<entry key="StringCell" type="xstring" value="O=O"/>
|
1074
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</config>
|
1075
|
+
</config>
|
1076
|
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<config key="30">
|
1077
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1078
|
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<config key="org.knime.core.data.def.StringCell">
|
1079
|
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<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])C(=O)O[H]"/>
|
1080
|
+
</config>
|
1081
|
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|
1082
|
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<config key="31">
|
1083
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1084
|
+
<config key="org.knime.core.data.def.StringCell">
|
1085
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]"/>
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1086
|
+
</config>
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1087
|
+
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|
1088
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<config key="32">
|
1089
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1090
|
+
<config key="org.knime.core.data.def.StringCell">
|
1091
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])C([H])([H])C(=O)O[H]"/>
|
1092
|
+
</config>
|
1093
|
+
</config>
|
1094
|
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<config key="33">
|
1095
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1096
|
+
<config key="org.knime.core.data.def.StringCell">
|
1097
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C(=O)C([H])([H])[H]"/>
|
1098
|
+
</config>
|
1099
|
+
</config>
|
1100
|
+
<config key="34">
|
1101
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1102
|
+
<config key="org.knime.core.data.def.StringCell">
|
1103
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])O[H]"/>
|
1104
|
+
</config>
|
1105
|
+
</config>
|
1106
|
+
<config key="35">
|
1107
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1108
|
+
<config key="org.knime.core.data.def.StringCell">
|
1109
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H]"/>
|
1110
|
+
</config>
|
1111
|
+
</config>
|
1112
|
+
<config key="36">
|
1113
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1114
|
+
<config key="org.knime.core.data.def.StringCell">
|
1115
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])O[H]"/>
|
1116
|
+
</config>
|
1117
|
+
</config>
|
1118
|
+
<config key="37">
|
1119
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1120
|
+
<config key="org.knime.core.data.def.StringCell">
|
1121
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])N([H])[H]"/>
|
1122
|
+
</config>
|
1123
|
+
</config>
|
1124
|
+
<config key="38">
|
1125
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1126
|
+
<config key="org.knime.core.data.def.StringCell">
|
1127
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]"/>
|
1128
|
+
</config>
|
1129
|
+
</config>
|
1130
|
+
<config key="39">
|
1131
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1132
|
+
<config key="org.knime.core.data.def.StringCell">
|
1133
|
+
<entry key="StringCell" type="xstring" value="[H]N=c1nc(O[H])c2c(n1[H])N([H])C([H])([H])C([H])(C([H])([H])N(C([H])=O)c1c([H])c([H])c(C(=O)N([H])C([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])c([H])c1[H])N2[H]"/>
|
1134
|
+
</config>
|
1135
|
+
</config>
|
1136
|
+
<config key="40">
|
1137
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1138
|
+
<config key="org.knime.core.data.def.StringCell">
|
1139
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]"/>
|
1140
|
+
</config>
|
1141
|
+
</config>
|
1142
|
+
<config key="41">
|
1143
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1144
|
+
<config key="org.knime.core.data.def.StringCell">
|
1145
|
+
<entry key="StringCell" type="xstring" value="[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]"/>
|
1146
|
+
</config>
|
1147
|
+
</config>
|
1148
|
+
<config key="42">
|
1149
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1150
|
+
<config key="org.knime.core.data.def.StringCell">
|
1151
|
+
<entry key="StringCell" type="xstring" value="[H]OC(=O)C([H])([H])[H]"/>
|
1152
|
+
</config>
|
1153
|
+
</config>
|
1154
|
+
</config>
|
1155
|
+
</config>
|
1156
|
+
<config key="column_properties"/>
|
1157
|
+
</config>
|
1158
|
+
<config key="column_spec_6">
|
1159
|
+
<entry key="column_name" type="xstring" value="Product InChI"/>
|
1160
|
+
<config key="element_names">
|
1161
|
+
<entry key="array-size" type="xint" value="0"/>
|
1162
|
+
</config>
|
1163
|
+
<config key="column_type">
|
1164
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1165
|
+
</config>
|
1166
|
+
<config key="column_domain">
|
1167
|
+
<config key="possible_values">
|
1168
|
+
<entry key="array-size" type="xint" value="43"/>
|
1169
|
+
<config key="0">
|
1170
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1171
|
+
<config key="org.knime.core.data.def.StringCell">
|
1172
|
+
<entry key="StringCell" type="xstring" value="InChI=1S"/>
|
1173
|
+
</config>
|
1174
|
+
</config>
|
1175
|
+
<config key="1">
|
1176
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1177
|
+
<config key="org.knime.core.data.def.StringCell">
|
1178
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/H2O/h1H2"/>
|
1179
|
+
</config>
|
1180
|
+
</config>
|
1181
|
+
<config key="2">
|
1182
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1183
|
+
<config key="org.knime.core.data.def.StringCell">
|
1184
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,10-11H,5H2,1-2H3"/>
|
1185
|
+
</config>
|
1186
|
+
</config>
|
1187
|
+
<config key="3">
|
1188
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1189
|
+
<config key="org.knime.core.data.def.StringCell">
|
1190
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C11H15NO3/c1-6-3-8(4-7(2)10(6)13)5-9(12)11(14)15/h3-4,9,13H,5,12H2,1-2H3,(H,14,15)"/>
|
1191
|
+
</config>
|
1192
|
+
</config>
|
1193
|
+
<config key="4">
|
1194
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1195
|
+
<config key="org.knime.core.data.def.StringCell">
|
1196
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)"/>
|
1197
|
+
</config>
|
1198
|
+
</config>
|
1199
|
+
<config key="5">
|
1200
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1201
|
+
<config key="org.knime.core.data.def.StringCell">
|
1202
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)"/>
|
1203
|
+
</config>
|
1204
|
+
</config>
|
1205
|
+
<config key="6">
|
1206
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1207
|
+
<config key="org.knime.core.data.def.StringCell">
|
1208
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)"/>
|
1209
|
+
</config>
|
1210
|
+
</config>
|
1211
|
+
<config key="7">
|
1212
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1213
|
+
<config key="org.knime.core.data.def.StringCell">
|
1214
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)"/>
|
1215
|
+
</config>
|
1216
|
+
</config>
|
1217
|
+
<config key="8">
|
1218
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1219
|
+
<config key="org.knime.core.data.def.StringCell">
|
1220
|
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<entry key="StringCell" type="xstring" value="InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)"/>
|
1221
|
+
</config>
|
1222
|
+
</config>
|
1223
|
+
<config key="9">
|
1224
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1225
|
+
<config key="org.knime.core.data.def.StringCell">
|
1226
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)"/>
|
1227
|
+
</config>
|
1228
|
+
</config>
|
1229
|
+
<config key="10">
|
1230
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1231
|
+
<config key="org.knime.core.data.def.StringCell">
|
1232
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/H3N/h1H3"/>
|
1233
|
+
</config>
|
1234
|
+
</config>
|
1235
|
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<config key="11">
|
1236
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1237
|
+
<config key="org.knime.core.data.def.StringCell">
|
1238
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)"/>
|
1239
|
+
</config>
|
1240
|
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</config>
|
1241
|
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<config key="12">
|
1242
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1243
|
+
<config key="org.knime.core.data.def.StringCell">
|
1244
|
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<entry key="StringCell" type="xstring" value="InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)"/>
|
1245
|
+
</config>
|
1246
|
+
</config>
|
1247
|
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<config key="13">
|
1248
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1249
|
+
<config key="org.knime.core.data.def.StringCell">
|
1250
|
+
<entry key="StringCell" type="xstring" value="InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"/>
|
1251
|
+
</config>
|
1252
|
+
</config>
|
1253
|
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<config key="14">
|
1254
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1255
|
+
<config key="org.knime.core.data.def.StringCell">
|
1256
|
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<entry key="StringCell" type="xstring" value="InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)"/>
|
1257
|
+
</config>
|
1258
|
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</config>
|
1259
|
+
<config key="15">
|
1260
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1261
|
+
<config key="org.knime.core.data.def.StringCell">
|
1262
|
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<entry key="StringCell" type="xstring" value="InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)"/>
|
1263
|
+
</config>
|
1264
|
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</config>
|
1265
|
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<config key="16">
|
1266
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1267
|
+
<config key="org.knime.core.data.def.StringCell">
|
1268
|
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<entry key="StringCell" type="xstring" value="InChI=1S/C11H12O4/c1-6-3-8(4-7(2)10(6)13)5-9(12)11(14)15/h3-4,13H,5H2,1-2H3,(H,14,15)"/>
|
1269
|
+
</config>
|
1270
|
+
</config>
|
1271
|
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<config key="17">
|
1272
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1273
|
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<config key="org.knime.core.data.def.StringCell">
|
1274
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1280
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1290
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1292
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1294
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1296
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1297
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1298
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1299
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1300
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1302
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1303
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<config key="org.knime.core.data.def.StringCell">
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1304
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<entry key="StringCell" type="xstring" value="InChI=1S/C13H18N2O4/c1-7-3-9(4-8(2)12(7)17)5-10(13(18)19)15-11(16)6-14/h3-4,10,17H,5-6,14H2,1-2H3,(H,15,16)(H,18,19)"/>
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1305
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1306
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1308
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1309
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<config key="org.knime.core.data.def.StringCell">
|
1310
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1311
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1312
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1313
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|
1314
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1315
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<config key="org.knime.core.data.def.StringCell">
|
1316
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<entry key="StringCell" type="xstring" value="InChI=1S/C14H18N2O4/c1-7-3-9(4-8(2)12(7)18)5-10-13(19)16-11(6-17)14(20)15-10/h3-4,10-11,17-18H,5-6H2,1-2H3,(H,15,20)(H,16,19)"/>
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1317
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1318
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1319
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|
1320
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1321
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<config key="org.knime.core.data.def.StringCell">
|
1322
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<entry key="StringCell" type="xstring" value="InChI=1S/C11H14O3/c1-7-4-10(6-14-9(3)12)5-8(2)11(7)13/h4-5,13H,6H2,1-3H3"/>
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1323
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1324
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1325
|
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<config key="26">
|
1326
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1327
|
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<config key="org.knime.core.data.def.StringCell">
|
1328
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<entry key="StringCell" type="xstring" value="InChI=1S/C12H15NO4/c1-7-3-9(4-8(2)11(7)15)5-10(12(16)17)13-6-14/h3-4,6,10,15H,5H2,1-2H3,(H,13,14)(H,16,17)"/>
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1329
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|
1330
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|
1331
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|
1332
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1333
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<config key="org.knime.core.data.def.StringCell">
|
1334
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1335
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1336
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1337
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|
1338
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1339
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|
1340
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1341
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1342
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1343
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|
1344
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1345
|
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<config key="org.knime.core.data.def.StringCell">
|
1346
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<entry key="StringCell" type="xstring" value="InChI=1S/O2/c1-2"/>
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1347
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1348
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1349
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|
1350
|
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1351
|
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<config key="org.knime.core.data.def.StringCell">
|
1352
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1353
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1354
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1355
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|
1356
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1357
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<config key="org.knime.core.data.def.StringCell">
|
1358
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1359
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1360
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1361
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|
1362
|
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<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1363
|
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<config key="org.knime.core.data.def.StringCell">
|
1364
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<entry key="StringCell" type="xstring" value="InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)"/>
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1365
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1366
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1367
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|
1368
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1369
|
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|
1370
|
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1372
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1373
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|
1374
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1375
|
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|
1376
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|
1380
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1381
|
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|
1382
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1383
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1384
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|
1386
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1387
|
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|
1388
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1389
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1390
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|
1392
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1393
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|
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1395
|
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|
1398
|
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1399
|
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|
1400
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1401
|
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1402
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|
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|
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1405
|
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1406
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1407
|
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1408
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1409
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|
1410
|
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1411
|
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|
1412
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1413
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1414
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|
1416
|
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1417
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1418
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1419
|
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1420
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1421
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|
1422
|
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1423
|
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|
1424
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<entry key="StringCell" type="xstring" value="InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"/>
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1425
|
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1426
|
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|
1427
|
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1428
|
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|
1429
|
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|
1430
|
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|
1431
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<config key="column_spec_7">
|
1432
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<entry key="column_name" type="xstring" value="In Sink"/>
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1433
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<config key="element_names">
|
1434
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<entry key="array-size" type="xint" value="0"/>
|
1435
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1436
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|
1437
|
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<entry key="cell_class" type="xstring" value="org.knime.core.data.def.IntCell"/>
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1438
|
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|
1439
|
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|
1440
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|
1441
|
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1442
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1443
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1444
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1445
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1446
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|
1447
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1448
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|
1449
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1450
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1451
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1452
|
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|
1453
|
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|
1454
|
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|
1455
|
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<config key="column_spec_8">
|
1456
|
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<entry key="column_name" type="xstring" value="Sink name"/>
|
1457
|
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<config key="element_names">
|
1458
|
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<entry key="array-size" type="xint" value="0"/>
|
1459
|
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|
1460
|
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|
1461
|
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<config key="collection_element_type">
|
1462
|
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<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
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1463
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|
1464
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1465
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|
1466
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|
1467
|
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<entry key="array-size" type="xint" value="2"/>
|
1468
|
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<entry key="0" type="xstring" value="org.knime.core.data.collection.CollectionDataValue"/>
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1469
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1470
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1471
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1472
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|
1473
|
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|
1474
|
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1475
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<config key="column_spec_9">
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1476
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<entry key="column_name" type="xstring" value="Diameter"/>
|
1477
|
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<config key="element_names">
|
1478
|
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<entry key="array-size" type="xint" value="0"/>
|
1479
|
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1480
|
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|
1481
|
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<entry key="cell_class" type="xstring" value="org.knime.core.data.def.IntCell"/>
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1482
|
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|
1483
|
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|
1484
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|
1485
|
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1486
|
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<config key="org.knime.core.data.def.IntCell">
|
1487
|
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1488
|
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1489
|
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|
1490
|
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|
1491
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1492
|
+
<config key="org.knime.core.data.def.IntCell">
|
1493
|
+
<entry key="IntCell" type="xint" value="8"/>
|
1494
|
+
</config>
|
1495
|
+
</config>
|
1496
|
+
<config key="possible_values">
|
1497
|
+
<entry key="array-size" type="xint" value="2"/>
|
1498
|
+
<config key="0">
|
1499
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1500
|
+
<config key="org.knime.core.data.def.IntCell">
|
1501
|
+
<entry key="IntCell" type="xint" value="8"/>
|
1502
|
+
</config>
|
1503
|
+
</config>
|
1504
|
+
<config key="1">
|
1505
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1506
|
+
<config key="org.knime.core.data.def.IntCell">
|
1507
|
+
<entry key="IntCell" type="xint" value="6"/>
|
1508
|
+
</config>
|
1509
|
+
</config>
|
1510
|
+
</config>
|
1511
|
+
</config>
|
1512
|
+
<config key="column_properties"/>
|
1513
|
+
</config>
|
1514
|
+
<config key="column_spec_10">
|
1515
|
+
<entry key="column_name" type="xstring" value="Rule ID"/>
|
1516
|
+
<config key="element_names">
|
1517
|
+
<entry key="array-size" type="xint" value="0"/>
|
1518
|
+
</config>
|
1519
|
+
<config key="column_type">
|
1520
|
+
<config key="collection_element_type">
|
1521
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1522
|
+
</config>
|
1523
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.collection.SetCell"/>
|
1524
|
+
</config>
|
1525
|
+
<config key="column_domain"/>
|
1526
|
+
<config key="column_properties"/>
|
1527
|
+
</config>
|
1528
|
+
<config key="column_spec_11">
|
1529
|
+
<entry key="column_name" type="xstring" value="EC number"/>
|
1530
|
+
<config key="element_names">
|
1531
|
+
<entry key="array-size" type="xint" value="0"/>
|
1532
|
+
</config>
|
1533
|
+
<config key="column_type">
|
1534
|
+
<config key="collection_element_type">
|
1535
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1536
|
+
</config>
|
1537
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.collection.SetCell"/>
|
1538
|
+
</config>
|
1539
|
+
<config key="column_domain"/>
|
1540
|
+
<config key="column_properties"/>
|
1541
|
+
</config>
|
1542
|
+
<config key="column_spec_12">
|
1543
|
+
<entry key="column_name" type="xstring" value="Score"/>
|
1544
|
+
<config key="element_names">
|
1545
|
+
<entry key="array-size" type="xint" value="0"/>
|
1546
|
+
</config>
|
1547
|
+
<config key="column_type">
|
1548
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.DoubleCell"/>
|
1549
|
+
</config>
|
1550
|
+
<config key="column_domain">
|
1551
|
+
<config key="lower_bound">
|
1552
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.DoubleCell"/>
|
1553
|
+
<config key="org.knime.core.data.def.DoubleCell">
|
1554
|
+
<entry key="DoubleCell" type="xdouble" value="1000.0"/>
|
1555
|
+
</config>
|
1556
|
+
</config>
|
1557
|
+
<config key="upper_bound">
|
1558
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.DoubleCell"/>
|
1559
|
+
<config key="org.knime.core.data.def.DoubleCell">
|
1560
|
+
<entry key="DoubleCell" type="xdouble" value="1000.0"/>
|
1561
|
+
</config>
|
1562
|
+
</config>
|
1563
|
+
<config key="possible_values">
|
1564
|
+
<entry key="array-size" type="xint" value="1"/>
|
1565
|
+
<config key="0">
|
1566
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.DoubleCell"/>
|
1567
|
+
<config key="org.knime.core.data.def.DoubleCell">
|
1568
|
+
<entry key="DoubleCell" type="xdouble" value="1000.0"/>
|
1569
|
+
</config>
|
1570
|
+
</config>
|
1571
|
+
</config>
|
1572
|
+
</config>
|
1573
|
+
<config key="column_properties"/>
|
1574
|
+
</config>
|
1575
|
+
<config key="column_spec_13">
|
1576
|
+
<entry key="column_name" type="xstring" value="Iteration"/>
|
1577
|
+
<config key="element_names">
|
1578
|
+
<entry key="array-size" type="xint" value="0"/>
|
1579
|
+
</config>
|
1580
|
+
<config key="column_type">
|
1581
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1582
|
+
</config>
|
1583
|
+
<config key="column_domain">
|
1584
|
+
<config key="lower_bound">
|
1585
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1586
|
+
<config key="org.knime.core.data.def.IntCell">
|
1587
|
+
<entry key="IntCell" type="xint" value="0"/>
|
1588
|
+
</config>
|
1589
|
+
</config>
|
1590
|
+
<config key="upper_bound">
|
1591
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.IntCell"/>
|
1592
|
+
<config key="org.knime.core.data.def.IntCell">
|
1593
|
+
<entry key="IntCell" type="xint" value="2"/>
|
1594
|
+
</config>
|
1595
|
+
</config>
|
1596
|
+
</config>
|
1597
|
+
<config key="column_properties"/>
|
1598
|
+
</config>
|
1599
|
+
<config key="column_spec_14">
|
1600
|
+
<entry key="column_name" type="xstring" value="Starting Source"/>
|
1601
|
+
<config key="element_names">
|
1602
|
+
<entry key="array-size" type="xint" value="0"/>
|
1603
|
+
</config>
|
1604
|
+
<config key="column_type">
|
1605
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1606
|
+
</config>
|
1607
|
+
<config key="column_domain">
|
1608
|
+
<config key="possible_values">
|
1609
|
+
<entry key="array-size" type="xint" value="1"/>
|
1610
|
+
<config key="0">
|
1611
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1612
|
+
<config key="org.knime.core.data.def.StringCell">
|
1613
|
+
<entry key="StringCell" type="xstring" value="TriMethylPhenol"/>
|
1614
|
+
</config>
|
1615
|
+
</config>
|
1616
|
+
</config>
|
1617
|
+
</config>
|
1618
|
+
<config key="column_properties"/>
|
1619
|
+
</config>
|
1620
|
+
<config key="column_spec_15">
|
1621
|
+
<entry key="column_name" type="xstring" value="Starting Source SMILES"/>
|
1622
|
+
<config key="element_names">
|
1623
|
+
<entry key="array-size" type="xint" value="0"/>
|
1624
|
+
</config>
|
1625
|
+
<config key="column_type">
|
1626
|
+
<entry key="cell_class" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1627
|
+
</config>
|
1628
|
+
<config key="column_domain">
|
1629
|
+
<config key="possible_values">
|
1630
|
+
<entry key="array-size" type="xint" value="1"/>
|
1631
|
+
<config key="0">
|
1632
|
+
<entry key="datacell" type="xstring" value="org.knime.core.data.def.StringCell"/>
|
1633
|
+
<config key="org.knime.core.data.def.StringCell">
|
1634
|
+
<entry key="StringCell" type="xstring" value="[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H]"/>
|
1635
|
+
</config>
|
1636
|
+
</config>
|
1637
|
+
</config>
|
1638
|
+
</config>
|
1639
|
+
<config key="column_properties"/>
|
1640
|
+
</config>
|
1641
|
+
</config>
|
1642
|
+
</config>
|
1643
|
+
<config key="nodeAnnotation">
|
1644
|
+
<entry key="text" type="xstring" value=""/>
|
1645
|
+
<entry key="bgcolor" type="xint" value="16777215"/>
|
1646
|
+
<entry key="x-coordinate" type="xint" value="813"/>
|
1647
|
+
<entry key="y-coordinate" type="xint" value="379"/>
|
1648
|
+
<entry key="width" type="xint" value="134"/>
|
1649
|
+
<entry key="height" type="xint" value="19"/>
|
1650
|
+
<entry key="alignment" type="xstring" value="CENTER"/>
|
1651
|
+
<entry key="borderSize" type="xint" value="0"/>
|
1652
|
+
<entry key="borderColor" type="xint" value="16777215"/>
|
1653
|
+
<entry key="defFontSize" type="xint" value="11"/>
|
1654
|
+
<entry key="annotation-version" type="xint" value="20151123"/>
|
1655
|
+
<config key="styles"/>
|
1656
|
+
</config>
|
1657
|
+
<entry key="customDescription" type="xstring" isnull="true" value=""/>
|
1658
|
+
<entry key="state" type="xstring" value="IDLE"/>
|
1659
|
+
<entry key="factory" type="xstring" value="org.knime.base.node.preproc.datavalidator.DataValidatorNodeFactory"/>
|
1660
|
+
<entry key="node-name" type="xstring" value="Table Validator"/>
|
1661
|
+
<entry key="node-bundle-name" type="xstring" value="KNIME Base Nodes"/>
|
1662
|
+
<entry key="node-bundle-symbolic-name" type="xstring" value="org.knime.base"/>
|
1663
|
+
<entry key="node-bundle-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
1664
|
+
<entry key="node-bundle-version" type="xstring" value="3.6.1.v201808311359"/>
|
1665
|
+
<entry key="node-feature-name" type="xstring" value="KNIME Core"/>
|
1666
|
+
<entry key="node-feature-symbolic-name" type="xstring" value="org.knime.features.base.feature.group"/>
|
1667
|
+
<entry key="node-feature-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
|
1668
|
+
<entry key="node-feature-version" type="xstring" value="3.6.1.v201809030900"/>
|
1669
|
+
<config key="factory_settings"/>
|
1670
|
+
<entry key="name" type="xstring" value="Table Validator"/>
|
1671
|
+
<entry key="hasContent" type="xboolean" value="false"/>
|
1672
|
+
<entry key="isInactive" type="xboolean" value="false"/>
|
1673
|
+
<config key="ports">
|
1674
|
+
<config key="port_1">
|
1675
|
+
<entry key="index" type="xint" value="1"/>
|
1676
|
+
<entry key="port_dir_location" type="xstring" isnull="true" value=""/>
|
1677
|
+
</config>
|
1678
|
+
<config key="port_2">
|
1679
|
+
<entry key="index" type="xint" value="2"/>
|
1680
|
+
<entry key="port_dir_location" type="xstring" isnull="true" value=""/>
|
1681
|
+
</config>
|
1682
|
+
</config>
|
1683
|
+
<config key="filestores">
|
1684
|
+
<entry key="file_store_location" type="xstring" isnull="true" value=""/>
|
1685
|
+
<entry key="file_store_id" type="xstring" isnull="true" value=""/>
|
1686
|
+
</config>
|
1687
|
+
</config>
|