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Cheminformatics

This directory contains 5 workflows.

IconAutoQSAR 

It reports predictions from an AutoQSAR model. 22.0.0

IconBiased diversity selection 

The score erosion algorithm is used to select a subset of compounds that have the highest value in the selected column and are as diverse as […]

IconDeepAutoQSAR 

It reports predictions from a DeepAutoQSAR model. 22.3.0

IconQSAR - random forest 

Reports the predictions of a pregenerated random forest QSAR model run on physicochemical properties generated with QikProp from the LiveReport compound […]

IconSOM 

Calculates a Self-Organizing Map which can be displayed in LiveDesign as a scatter plot. [23.3.1]