Release of KNIME™ nodes V2.3 and Pipeline Pilot components V2.3

We are delighted to announce the release of the latest versions of our components for Pipeline Pilot and nodes for KNIME®. These releases update our workflow components to include functionality in the latest versions of Forge and Spark and are recommended for all users.

Both the Pipeline and Pilot and KNIME components have been updated to include many of the latest options that were included in versions 10.3 of Forge and Spark. We have added:

• enhanced control over the minimization of molecules during the conformation hunting stage of Forge Align and FieldTemplater experiments
• enhanced control over the minimization of fragments during the conformation hunting stage of Spark database generation
• added option to generate all reagent databases in one invocation to Spark database generator experiments
• added support for the Cresset Engine Broker to Pipeline Pilot – support through KNIME is already included using an environment variable.

KNIME specific improvements

We have introduced a new KNIME node that interrogates Forge model files and reports the statistics for any model that is present in the file together with the log of the calculation. This enables the reporting of the statistics across multiple QSAR model building experiments and the selection of a specific number of PLS components for any model in the Forge Score node.

Improved examples

This release has extensive improvements to the example workflows for KNIME and Pipeline Pilot. The examples can be downloaded using the links below.

Pipeline Pilot example protocols and workflows

The majaroity of Cresset example protocols are included in the distribution package and hence are installed at the same time as the components. They can be found under the Protocols > Examples > Chemistry > Cresset folder. An additional package for Blaze is available here that includes examples that do not complete without modification and hence are ineligible for inclusion in the main package.

KNIME example workflows

We provide example workflows that encompass each of the Cresset KNIME nodes. The examples for the Cresset developed nodes are available as a zip file here. Examples for using community nodes to interact with a Blaze server are available in a separate package here.