KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
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.
To use this node in KNIME, install KNIME CDK Integration from the following update site:
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