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01_​MalariaHTS_​DataManipulation_​Visualization

Data Manipulation

Solution to "Manipulation Data" exercise for basic Life Science User Training
- Concatenate data from two different sources
- Modify String values
- Join data from multiple tables
- Remove duplicates in the data






Compounds REOS rules-- "MW" if AMW is smaller than 100 or greater than 700-- "Complexity" if NumHeavyAtoms is smaller than 5 or greater than 50 or NumRotatableBonds is greater or equal to 12-- "HBond" if NumHBD is greater than 5 or NumHBA is greater than 10-- "logP" if SlogP is smaller -5 or greater than 7.5-- "Pass" for all other cases Assay data malariahts_molecules_feature.tableKNIME-native formatassay datacorrect sample IDsmalariahts_molecules.sdfmalariahts_experiment_no-hits.xlsxmalariahts_experiment_hits.csvchange data typesrename columnjoin two tablesfilter out missing valuescreateREOS rulesJUST AN INTERESTING NODEexclude duplicatescorrect column typefilter missing EC50filter out NumSaturatedRingsINTERACTION REQUIREDexclude "selected" column Table Reader Table Writer Concatenate String Manipulation SDF Reader Excel Reader CSV Reader Table Manipulator Joiner Missing Value Rule Engine Data Explorer DuplicateRow Filter Column Expressions Joiner Row Splitter Column Filter RDKit From Molecule RDKit Moleculeto SVG Interactive datavisualization SDF Writer Excel Writer Column Filter Compounds REOS rules-- "MW" if AMW is smaller than 100 or greater than 700-- "Complexity" if NumHeavyAtoms is smaller than 5 or greater than 50 or NumRotatableBonds is greater or equal to 12-- "HBond" if NumHBD is greater than 5 or NumHBA is greater than 10-- "logP" if SlogP is smaller -5 or greater than 7.5-- "Pass" for all other cases Assay data malariahts_molecules_feature.tableKNIME-native formatassay datacorrect sample IDsmalariahts_molecules.sdfmalariahts_experiment_no-hits.xlsxmalariahts_experiment_hits.csvchange data typesrename columnjoin two tablesfilter out missing valuescreateREOS rulesJUST AN INTERESTING NODEexclude duplicatescorrect column typefilter missing EC50filter out NumSaturatedRingsINTERACTION REQUIREDexclude "selected" column Table Reader Table Writer Concatenate String Manipulation SDF Reader Excel Reader CSV Reader Table Manipulator Joiner Missing Value Rule Engine Data Explorer DuplicateRow Filter Column Expressions Joiner Row Splitter Column Filter RDKit From Molecule RDKit Moleculeto SVG Interactive datavisualization SDF Writer Excel Writer Column Filter

Nodes

Extensions

Links

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2022-11-19
Last update: 2024-04-18
Created with KNIME version: v4.7.0
Tags: ETLconcatenatejoinpreprocessingremove duplicatestransformreplaceeducationfilterlife science

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