Icon

KNIME_​Project_​CYP1

shit

Data Loading & Preprocessing

Stats
Table View
stats
Table View
Feature Generation
Python Script
Train Traditional ML Models
Python Script
Data Splitting & Scaling
Python Script
NNs
Python Script
Generate Prediction Features
Python Script
Train Neural Networks
Python Script
CYPReact
CSV Reader
Similarity analysis
Model Performance Visualization
Python Script
Column Filter
Run Predictions (All 6 Models)
Python Script
visualizations
Python Script
ROC
Python Script
Python View
Constant Value Column (deprecated)
Constant Value Column (deprecated)
Image View
Column Renamer
Python Script
Rule Engine
AUC scores
Table View
stats
Table View
False positives and negatives CYPReact
2C9-inactive
File Reader
2C9-active
File Reader
Column Filter
Model optimization
statistics
CSV Writer
Column Filter
Cleaned data
CSV Writer
Table View
Constant Value Column (deprecated)
Table View
CSV Reader
Molecule Type Cast
stats
Table View
Molecule Type Cast
traditional models
Python Script
metadata
CSV Writer
Scaler
Table Writer
Molecule Type Cast
XGB
Table Writer
RF
Table Writer
2C9-active
File Reader
2C9-inactive
File Reader
Column Renamer
Column Renamer
Constant Value Column (deprecated)
Constant Value Column (deprecated)
Will add an explanationand upload the env file
Conda Environment Propagation
RDKit To InChI
LGBM
Table Writer
RDKit To InChI
GNN
Table Writer
RDKit To InChI
FNN
Table Writer
Duplicate Row Filter
DNN
Table Writer
Concatenate
stats
Table View
Bar Chart
Scatter Plot
RDKit Descriptor Calculation
Histogram
Line Plot
training info
Table View
RDKit Fingerprint
roc-auc
Line Plot
substrate inputs
Table Reader
to predict
File Reader
splitting and scaling
Python Script
metadata
CSV Reader
features. filtering them
Python Script
does predictions with the pretrained models from above
Python Script
Conda Environment Propagation
Python Script
Python Script

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: ibast
Created at: 2025-10-09
On NodePit since: 2025-10-21
Last update: 2025-10-22
Created with KNIME version: v5.8.0

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!