Upload as LiveDesign Model 

Upload this workflow as LiveDesign Model

Send Email 

Send an email using an external SMTP server.

Column Resorter Deprecated

Resorts the order of the columns based on user input

Buffer 

Constructs a polygon at a specified distance from the geometry

H2O PCA 

Apply a Principal Component Analysis model using H2O.

KNFST Novelty Scorer 

Uses KNFST-model to calculate Novelty Scores for new data points

Volume Overlap Matrix 

Calculates a matrix of overlapping volumes between structures.

MacroModel Single Point Energy 

Calculate the energy of a molecule using MacroModel