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