solutions
This directory contains 7 workflows.
01_Chemistry_basics
This workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform: Reading and writing various chemistry data formats; […]
02_R-Group_Decomposition
This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several steps I. Compute MCS. II. […]
02a_R-Group_Decomposition with Enumeration
This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension and the enumeration of the library using the Python and […]
03_Clustering
This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]
03a_Clustering and MCS
This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]
04_SimilaritySearch
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 […]
