DataPrep
This directory contains 4 workflows.
01_Fetch_BioAssays
This is the first workflow in the PubChem Big Data story. In the top part of the workflow we download the assay data from the PubChem database using its […]
02_Pivot_PubChemData
This is the second workflow in the PubChem Big Data story. In the top part of the workflow we pivot the assay data using KNIME Extension for Apache […]
03_Fetch_SMILES
This is the third workflow in the PubChem Big Data story. First, we obtain the SMILES of the necessary CIDs using PubChem REST services. Then, we use […]
04_Generate_Features
This is the forth workflow in the PubChem Big Data story. We prepare three datasets for the machine learning experiments. Set 1: Compounds, their […]