pushing latest version

Discngine · Dec 2, 2021 · e3e899c · e3e899c
1 parent 23ecc1c
commit e3e899c
Show file tree

Hide file tree

Showing 72 changed files with 9,510 additions and 0 deletions.
diff --git a/WIP/DeleteReaction/.artifacts/workflow-configuration-representation.json b/WIP/DeleteReaction/.artifacts/workflow-configuration-representation.json
@@ -0,0 +1,3 @@
+
+{
+}
diff --git a/WIP/DeleteReaction/.artifacts/workflow-configuration.json b/WIP/DeleteReaction/.artifacts/workflow-configuration.json
@@ -0,0 +1,3 @@
+
+{
+}
diff --git a/WIP/DeleteReaction/workflow.knime b/WIP/DeleteReaction/workflow.knime
@@ -0,0 +1,67 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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="workflow.knime">
+<entry key="created_by" type="xstring" value="4.3.1.v202101261633"/>
+<entry key="created_by_nightly" type="xboolean" value="false"/>
+<entry key="version" type="xstring" value="4.1.0"/>
+<entry key="name" type="xstring" isnull="true" value=""/>
+<config key="authorInformation">
+<entry key="authored-by" type="xstring" value="peter"/>
+<entry key="authored-when" type="xstring" value="2021-02-25 19:30:04 +0100"/>
+<entry key="lastEdited-by" type="xstring" value="peter"/>
+<entry key="lastEdited-when" type="xstring" value="2021-02-25 19:43:40 +0100"/>
+</config>
+<entry key="customDescription" type="xstring" isnull="true" value=""/>
+<entry key="state" type="xstring" value="IDLE"/>
+<config key="workflow_credentials"/>
+<config key="nodes">
+<config key="node_4">
+<entry key="id" type="xint" value="4"/>
+<entry key="node_settings_file" type="xstring" value="Table Creator (#4)/settings.xml"/>
+<entry key="node_is_meta" type="xboolean" value="false"/>
+<entry key="node_type" type="xstring" value="NativeNode"/>
+<entry key="ui_classname" type="xstring" value="org.knime.core.node.workflow.NodeUIInformation"/>
+<config key="ui_settings">
+<config key="extrainfo.node.bounds">
+<entry key="array-size" type="xint" value="4"/>
+<entry key="0" type="xint" value="-16"/>
+<entry key="1" type="xint" value="597"/>
+<entry key="2" type="xint" value="78"/>
+<entry key="3" type="xint" value="76"/>
+</config>
+</config>
+</config>
+<config key="node_37">
+<entry key="id" type="xint" value="37"/>
+<entry key="node_settings_file" type="xstring" value="DeleteReacti (#37)/settings.xml"/>
+<entry key="node_is_meta" type="xboolean" value="true"/>
+<entry key="node_type" type="xstring" value="SubNode"/>
+<entry key="ui_classname" type="xstring" value="org.knime.core.node.workflow.NodeUIInformation"/>
+<config key="ui_settings">
+<config key="extrainfo.node.bounds">
+<entry key="array-size" type="xint" value="4"/>
+<entry key="0" type="xint" value="144"/>
+<entry key="1" type="xint" value="597"/>
+<entry key="2" type="xint" value="88"/>
+<entry key="3" type="xint" value="76"/>
+</config>
+</config>
+</config>
+</config>
+<config key="connections">
+<config key="connection_0">
+<entry key="sourceID" type="xint" value="4"/>
+<entry key="destID" type="xint" value="37"/>
+<entry key="sourcePort" type="xint" value="1"/>
+<entry key="destPort" type="xint" value="1"/>
+</config>
+</config>
+<config key="workflow_editor_settings">
+<entry key="workflow.editor.snapToGrid" type="xboolean" value="true"/>
+<entry key="workflow.editor.ShowGrid" type="xboolean" value="true"/>
+<entry key="workflow.editor.gridX" type="xint" value="20"/>
+<entry key="workflow.editor.gridY" type="xint" value="20"/>
+<entry key="workflow.editor.zoomLevel" type="xdouble" value="1.0"/>
+<entry key="workflow.editor.curvedConnections" type="xboolean" value="false"/>
+<entry key="workflow.editor.connectionWidth" type="xint" value="1"/>
+</config>
+</config>
diff --git a/WIP/DeleteReaction/workflow.svg b/WIP/DeleteReaction/workflow.svg
diff --git a/WIP/FindSimilar/.artifacts/workflow-configuration-representation.json b/WIP/FindSimilar/.artifacts/workflow-configuration-representation.json
@@ -0,0 +1,77 @@
+
+{
+    "maxSimilars-21": {
+        "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeRepresentation",
+        "label": "Max Number Similars",
+        "description": "Maximum number of similar molecules to return.",
+        "required": true,
+        "defaultValue": {
+            "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeValue",
+            "integer": 100
+        },
+        "currentValue": {
+            "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeValue",
+            "integer": 100
+        },
+        "usemin": true,
+        "usemax": false,
+        "min": 1,
+        "max": 100
+    },
+    "api_version-8": {
+        "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeRepresentation",
+        "label": "API Version",
+        "description": "Specify the api version to use. valid choices are v1, v2, v3 etc...",
+        "required": true,
+        "defaultValue": {
+            "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeValue",
+            "string": "v1"
+        },
+        "currentValue": {
+            "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeValue",
+            "string": "v1"
+        },
+        "regex": "v\\d+",
+        "errorMessage": "Invalid version name, specify something like v1 or v2 etc ...",
+        "editorType": "Single-line",
+        "multilineEditorWidth": 40,
+        "multilineEditorHeight": 5
+    },
+    "maxBuildingBlocks-19": {
+        "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeRepresentation",
+        "label": "Max Number Building Blocks",
+        "description": "Maximum number of building blocks to search for and then recombine. The lower the number, the faster but also more restrictive the search will be",
+        "required": true,
+        "defaultValue": {
+            "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeValue",
+            "integer": 100
+        },
+        "currentValue": {
+            "@class": "org.knime.js.base.node.configuration.input.integer.IntegerDialogNodeValue",
+            "integer": 100
+        },
+        "usemin": true,
+        "usemax": false,
+        "min": 1,
+        "max": 100
+    },
+    "domain-7": {
+        "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeRepresentation",
+        "label": "Domain",
+        "description": "Domain running the chemspace server",
+        "required": true,
+        "defaultValue": {
+            "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeValue",
+            "string": "http://localhost"
+        },
+        "currentValue": {
+            "@class": "org.knime.js.base.node.configuration.input.string.StringDialogNodeValue",
+            "string": "http://localhost"
+        },
+        "regex": "",
+        "errorMessage": "Invalid domain name. Specify http://localhost if you run on localhost",
+        "editorType": "Single-line",
+        "multilineEditorWidth": 40,
+        "multilineEditorHeight": 5
+    }
+}
diff --git a/WIP/FindSimilar/.artifacts/workflow-configuration.json b/WIP/FindSimilar/.artifacts/workflow-configuration.json
@@ -0,0 +1,23 @@
+
+{
+    "maxSimilars-21": {
+        "label": "Max Number Similars",
+        "type": "integer",
+        "default": 100
+    },
+    "api_version-8": {
+        "label": "API Version",
+        "type": "string",
+        "default": "v1"
+    },
+    "maxBuildingBlocks-19": {
+        "label": "Max Number Building Blocks",
+        "type": "integer",
+        "default": 100
+    },
+    "domain-7": {
+        "label": "Domain",
+        "type": "string",
+        "default": "http://localhost"
+    }
+}
diff --git a/WIP/FindSimilar/Column Filter (#16)/settings.xml b/WIP/FindSimilar/Column Filter (#16)/settings.xml
@@ -0,0 +1,69 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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">
+<entry key="node_file" type="xstring" value="settings.xml"/>
+<config key="flow_stack"/>
+<config key="internal_node_subsettings">
+<entry key="memory_policy" type="xstring" value="CacheSmallInMemory"/>
+</config>
+<config key="model">
+<config key="column-filter">
+<entry key="filter-type" type="xstring" value="STANDARD"/>
+<config key="included_names">
+<entry key="array-size" type="xint" value="3"/>
+<entry key="0" type="xstring" value="building_block_id"/>
+<entry key="1" type="xstring" value="key"/>
+<entry key="2" type="xstring" value="ctab"/>
+</config>
+<config key="excluded_names">
+<entry key="array-size" type="xint" value="4"/>
+<entry key="0" type="xstring" value="url"/>
+<entry key="1" type="xstring" value="Status"/>
+<entry key="2" type="xstring" value="Content type"/>
+<entry key="3" type="xstring" value="id"/>
+</config>
+<entry key="enforce_option" type="xstring" value="EnforceExclusion"/>
+<config key="name_pattern">
+<entry key="pattern" type="xstring" value=""/>
+<entry key="type" type="xstring" value="Wildcard"/>
+<entry key="caseSensitive" type="xboolean" value="true"/>
+</config>
+<config key="datatype">
+<config key="typelist">
+<entry key="org.knime.core.data.IntValue" type="xboolean" value="false"/>
+<entry key="org.knime.core.data.StringValue" type="xboolean" value="false"/>
+<entry key="org.knime.chem.types.MolValue" type="xboolean" value="false"/>
+<entry key="org.knime.core.data.BooleanValue" type="xboolean" value="false"/>
+<entry key="org.knime.core.data.DoubleValue" type="xboolean" value="false"/>
+<entry key="org.knime.core.data.LongValue" type="xboolean" value="false"/>
+<entry key="org.knime.core.data.date.DateAndTimeValue" type="xboolean" value="false"/>
+</config>
+</config>
+</config>
+</config>
+<entry key="customDescription" type="xstring" isnull="true" value=""/>
+<entry key="state" type="xstring" value="IDLE"/>
+<entry key="factory" type="xstring" value="org.knime.base.node.preproc.filter.column.DataColumnSpecFilterNodeFactory"/>
+<entry key="node-name" type="xstring" value="Column Filter"/>
+<entry key="node-bundle-name" type="xstring" value="KNIME Base Nodes"/>
+<entry key="node-bundle-symbolic-name" type="xstring" value="org.knime.base"/>
+<entry key="node-bundle-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
+<entry key="node-bundle-version" type="xstring" value="4.3.1.v202101261649"/>
+<entry key="node-feature-name" type="xstring" value="KNIME Base nodes"/>
+<entry key="node-feature-symbolic-name" type="xstring" value="org.knime.features.base.feature.group"/>
+<entry key="node-feature-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
+<entry key="node-feature-version" type="xstring" value="4.3.1.v202101261649"/>
+<config key="factory_settings"/>
+<entry key="name" type="xstring" value="Column Filter"/>
+<entry key="hasContent" type="xboolean" value="false"/>
+<entry key="isInactive" type="xboolean" value="false"/>
+<config key="ports">
+<config key="port_1">
+<entry key="index" type="xint" value="1"/>
+<entry key="port_dir_location" type="xstring" isnull="true" value=""/>
+</config>
+</config>
+<config key="filestores">
+<entry key="file_store_location" type="xstring" isnull="true" value=""/>
+<entry key="file_store_id" type="xstring" isnull="true" value=""/>
+</config>
+</config>
diff --git a/WIP/FindSimilar/Column Rename (#23)/port_1/data.xml b/WIP/FindSimilar/Column Rename (#23)/port_1/data.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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="table_meta_info">
+<entry key="table_ID" type="xint" value="15"/>
+<entry key="table_type" type="xstring" value="new_spec_table"/>
+<config key="table_references">
+<entry key="array-size" type="xint" value="0"/>
+</config>
+<config key="meta_internal">
+<entry key="table_reference_ID" type="xint" value="2"/>
+</config>
+<entry key="table_file_name" type="xstring" isnull="true" value=""/>
+</config>
diff --git a/WIP/FindSimilar/Column Rename (#23)/port_1/spec.xml b/WIP/FindSimilar/Column Rename (#23)/port_1/spec.xml
@@ -0,0 +1,25 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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="spec.xml">
+<entry key="spec_name" type="xstring" value="default"/>
+<entry key="number_columns" type="xint" value="1"/>
+<config key="column_spec_0">
+<entry key="column_name" type="xstring" value="query"/>
+<config key="element_names">
+<entry key="array-size" type="xint" value="0"/>
+</config>
+<config key="column_type">
+<entry key="cell_class" type="xstring" value="org.knime.chem.types.SmilesAdapterCell"/>
+<config key="adapter_classes">
+<entry key="array-size" type="xint" value="5"/>
+<entry key="0" type="xstring" value="org.knime.chem.types.SmilesValue"/>
+<entry key="1" type="xstring" value="org.knime.core.data.DataValue"/>
+<entry key="2" type="xstring" value="org.knime.core.data.StringValue"/>
+<entry key="3" type="xstring" value="org.knime.core.data.RWAdapterValue"/>
+<entry key="4" type="xstring" value="org.knime.core.data.AdapterValue"/>
+</config>
+</config>
+<config key="column_domain"/>
+<config key="column_properties"/>
+<config key="meta_data"/>
+</config>
+</config>
diff --git a/WIP/FindSimilar/Column Rename (#23)/settings.xml b/WIP/FindSimilar/Column Rename (#23)/settings.xml
@@ -0,0 +1,80 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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">
+<entry key="node_file" type="xstring" value="settings.xml"/>
+<config key="flow_stack">
+<config key="Variable_0">
+<entry key="type" type="xstring" value="variable"/>
+<entry key="name" type="xstring" value="string"/>
+<entry key="class" type="xstring" value="INTEGER"/>
+<entry key="value" type="xint" value="0"/>
+</config>
+<config key="Variable_1">
+<entry key="type" type="xstring" value="variable"/>
+<entry key="name" type="xstring" value="query"/>
+<entry key="class" type="xstring" value="STRING"/>
+<entry key="value" type="xstring" value="query"/>
+</config>
+</config>
+<config key="internal_node_subsettings">
+<entry key="memory_policy" type="xstring" value="CacheSmallInMemory"/>
+</config>
+<config key="model">
+<config key="all_columns">
+<config key="0">
+<entry key="old_column_name" type="xstring" value="smiles"/>
+<entry key="new_column_name" type="xstring" value="query"/>
+<entry key="new_column_type" type="xint" value="0"/>
+</config>
+</config>
+</config>
+<config key="variables">
+<entry key="version" type="xstring" value="V_2019_09_13"/>
+<config key="tree">
+<config key="all_columns">
+<config key="0">
+<config key="old_column_name">
+<entry key="used_variable" type="xstring" value="smiles-selection"/>
+<entry key="exposed_variable" type="xstring" isnull="true" value=""/>
+</config>
+<config key="new_column_name">
+<entry key="used_variable" type="xstring" isnull="true" value=""/>
+<entry key="exposed_variable" type="xstring" value="query"/>
+</config>
+<config key="new_column_type">
+<entry key="used_variable" type="xstring" isnull="true" value=""/>
+<entry key="exposed_variable" type="xstring" value="string"/>
+</config>
+</config>
+</config>
+</config>
+</config>
+<entry key="customDescription" type="xstring" isnull="true" value=""/>
+<entry key="state" type="xstring" value="EXECUTED"/>
+<entry key="factory" type="xstring" value="org.knime.base.node.preproc.rename.RenameNodeFactory"/>
+<entry key="node-name" type="xstring" value="Column Rename"/>
+<entry key="node-bundle-name" type="xstring" value="KNIME Base Nodes"/>
+<entry key="node-bundle-symbolic-name" type="xstring" value="org.knime.base"/>
+<entry key="node-bundle-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
+<entry key="node-bundle-version" type="xstring" value="4.3.1.v202101261649"/>
+<entry key="node-feature-name" type="xstring" value="KNIME Base nodes"/>
+<entry key="node-feature-symbolic-name" type="xstring" value="org.knime.features.base.feature.group"/>
+<entry key="node-feature-vendor" type="xstring" value="KNIME AG, Zurich, Switzerland"/>
+<entry key="node-feature-version" type="xstring" value="4.3.1.v202101261649"/>
+<config key="factory_settings"/>
+<entry key="name" type="xstring" value="Column Rename"/>
+<entry key="hasContent" type="xboolean" value="true"/>
+<entry key="isInactive" type="xboolean" value="false"/>
+<config key="ports">
+<config key="port_1">
+<entry key="index" type="xint" value="1"/>
+<entry key="port_spec_class" type="xstring" value="org.knime.core.data.DataTableSpec"/>
+<entry key="port_object_class" type="xstring" value="org.knime.core.node.BufferedDataTable"/>
+<entry key="port_object_summary" type="xstring" value="Rows: 1, Cols: 1"/>
+<entry key="port_dir_location" type="xstring" value="port_1"/>
+</config>
+</config>
+<config key="filestores">
+<entry key="file_store_location" type="xstring" isnull="true" value=""/>
+<entry key="file_store_id" type="xstring" value="dc86a651-ad25-4f00-b66b-7ddba984b052"/>
+</config>
+</config>
diff --git a/WIP/FindSimilar/Column Selection Configuration (#26)/internalTables/object_0/data.xml b/WIP/FindSimilar/Column Selection Configuration (#26)/internalTables/object_0/data.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<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="table_meta_info">
+<entry key="table_ID" type="xint" value="8"/>
+<entry key="table_type" type="xstring" value="wrapped_table"/>
+<config key="table_references">
+<entry key="array-size" type="xint" value="0"/>
+</config>
+<config key="meta_internal">
+<entry key="table_reference_ID" type="xint" value="2"/>
+</config>
+<entry key="table_file_name" type="xstring" isnull="true" value=""/>
+</config>