Templates
This directory contains 5 workflows.
01_Bioactivity_Prediction_Load_Local
This workflow is the first one executed by the model factory. It loads locally stored data into Model Factory. The data is provided in […]
01_Bioactivity_Prediction_Load_Pull_Data
This workflow is the first one executed by the model factory. It pulls the data from the ChEMBLdb (https://www.ebi.ac.uk/chembl/beta/). You need an active […]
02_Bioactivity_Prediction_Transform
This workflow is the second one executed by the Model Factory. It removes artifacts and computes chemical fingerprints using RDKit cheminformatics library […]
03_Bioactivity_Prediction_Learn_All_Methods
This workflow is used for learning the model. It deploys a complex parameter optimzation protocol for model building where four machine learning methods are […]
03_Bioactivity_Prediction_Learn_Testing
This workflow is used for learning the model. It deploys a simple version of parameter optimzation protocol designed for testing the Model Factory system. […]