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01_​Chemistry_​basics

This workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform:
Reading and writing various chemistry data formats; canonalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties
Training sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally

Step 4. Compute descriptors and filter data tabel on multiple properties Step 1. Read data from different sources Step 2. Remove duplicates Step 5.Save Step 3. Customize the data 01_Chemistry_BasicsThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform: Reading and writing various chemistry data formats; canonalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple propertiesTraining sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally. physchempropertiesadjust nameschange typesassay_idNode 47 SDF Reader RDKit DescriptorCalculation Column Filter SDF Writer Molecule Type Cast RDKit Canon SMILES Column Filter Column Rename Color Manager Concatenate DuplicateRow Filter Visualize moleculeswith lipophilicity data Add molecule images Excel Reader File Reader(Complex Format) Table Writer RDKit Moleculeto SVG Step 4. Compute descriptors and filter data tabel on multiple properties Step 1. Read data from different sources Step 2. Remove duplicates Step 5.Save Step 3. Customize the data 01_Chemistry_BasicsThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform: Reading and writing various chemistry data formats; canonalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple propertiesTraining sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally. physchempropertiesadjust nameschange typesassay_idNode 47 SDF Reader RDKit DescriptorCalculation Column Filter SDF Writer Molecule Type Cast RDKit Canon SMILES Column Filter Column Rename Color Manager Concatenate DuplicateRow Filter Visualize moleculeswith lipophilicity data Add molecule images Excel Reader File Reader(Complex Format) Table Writer RDKit Moleculeto SVG

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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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Created by: daria_knime
Created at: 2018-05-03
On NodePit since: 2022-05-30
Last update: 2024-12-21
Created with KNIME version: v4.5.2
Tags: ChemistryInteractive ViewLife SciencesEducation

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