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Chemistry Basics Visualization

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

physchempropertiesadjust nameschange typesassay_idKNIME native formaSDF 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 RDKit From Molecule Renderer to Image Excel Reader Table Reader File Reader(Complex Format) Table Writer physchempropertiesadjust nameschange typesassay_idKNIME native formaSDF 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 RDKit From Molecule Renderer to Image Excel Reader Table Reader File Reader(Complex Format) Table Writer

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Extensions

Links

Download

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

Download Workflow
Created by: daria_knime
Created at: 2018-05-03
On NodePit since: 2023-06-15
Last update: 2026-01-07
Created with KNIME version: v4.7.3
Tags: ChemistryInteractive ViewLife SciencesEducation

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