General Regression QSPR Framework in KNIME

Connor MacDonald - University of Glasgow

Use of this workflow requires a python environment. A suitable python environment can be prepared using the following guide. In addition, your python environment will require the rdkit package to be installed.

Each step of the QSPR workflow can be probed by investigating the components and metanodes (Access using Ctrl + Double Left Click). Every effort has been made to make the workflow as accessible as possible to chemists with minimal knowledge of QSPRs. To that end, many of the tunable parameters are controlled via component interactive views (Access via Left Click + F10 or Right Click + Select "Open View".

Workflow annotations such as these can be found within each component and metanode to help understand each process in the workflow.

Import

Preparation

Modeling

Reporting

Partioning

Validation

Pre-processing