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PCA_​full

Calculate descriptors and normalize

PCA and plots

Read amino acidSDF file
SDF Reader
Calculate 6 descriptors
Molecular Properties
Write normalized descriptors into csvfile to open on JMP
CSV Writer
keep only relevant columns
Column Filter
Add the columnto the table
Column Appender
Profile plot
PerformZ-score normalization
Normalizer
Score plot
Histogram for MWtafter Z-score normalizationwith mean=0 and sd=1
Histogram
Loading plot
Scores
PCA
Covariance matrixand loadings
PCA Compute
Histogram for MWtbefore normalization
Histogram
Covariance matrixheatmap
Heatmap (JavaScript) (legacy)
Create a columnwith PC names
Table Creator
Scree plot

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: ismail
Created at: 2024-05-02
On NodePit since: 2025-12-08
Last update: 2025-12-08
Created with KNIME version: v5.8.0

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