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Chemical Space

Workflow

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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Nodes

Chemical Space consists of the following 12 nodes(s):

Plugins

Chemical Space contains nodes provided by the following 4 plugin(s):