Behind the scenes of Flare’s alchemical Free Energy Calculations
Last month, Giovanna Tedesco gave a sneak peek at some of the new features in the upcoming release of Flare™ ...
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.
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.
This release has extensive improvements to the example workflows for KNIME and Pipeline Pilot. The examples can be downloaded using the links below.
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.
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.