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Chemical Space

Interactively choosestructures from thescatter plot (hilitefunctionality)Compute principal components from molecular descriptorMorgan fingerprintsRead moleculesFilter 2000 molecules by random view 2D chemical spaceTanimoto distanceRDKit DescriptorCalculation PCA Compute PCA Apply RDKit Fingerprint 2D/3D Scatterplot SDF Reader Partitioning MDS (DistMatrix) 2D/3D Scatterplot HiLite Row Splitter Distance MatrixCalculate HiLite Row Splitter Interactively choosestructures from thescatter plot (hilitefunctionality)Compute principal components from molecular descriptorMorgan fingerprintsRead moleculesFilter 2000 molecules by random view 2D chemical spaceTanimoto distanceRDKit DescriptorCalculation PCA Compute PCA Apply RDKit Fingerprint 2D/3D Scatterplot SDF Reader Partitioning MDS (DistMatrix) 2D/3D Scatterplot HiLite Row Splitter Distance MatrixCalculate HiLite Row Splitter

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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: TRAINING
Created at: 2013-12-12
On NodePit since: 2018-06-30
Last update: 2022-05-25
Created with KNIME version: v2.12.0.0048122

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