demos
This directory contains 11 workflows.
Clustering
This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]
CNS MPO
properties %%00009transformation (T0) %%00009weight %%00009more desirable range (T0 = 1.0) %%00009less desirable range (T0 = 0.0). ClogP […]
Database substructure search
This workflow demonstrates how to do substructure search on a molecule database in the KNIME webportal. The first step is the login to the database, and the […]
File Upload and Download
If run on the Webportal, this workflow is a simple interactive web app helping to explore potential compounds. First, the expert selects the molecular […]
Fingerprints and Similarity Search
In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clustering). The catalog of […]
Webportal - Compound Exploration
If run on the Webportal, this workflow is a simple interactive web app helping to explore potential compounds. First, the expert selects the molecular […]