This node implements a fast descriptor based 3D similarity measure described by Ballester et al ([Bellester, P.J. and Richards, W.G. , Ultrafast shape recognition to search compound databases for similar molecular shapes, Journal of Computational Chemistry, 2007, 28:1711-1723]). The similarity between two molecules is based on the distance values and evaluated using the inverse of a normalized Manhattan type metric.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
To use this node in KNIME, install the extension KNIME-CDK from the below update site following our NodePit Product and Node Installation Guide:
Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.
Try NodePit Runner!