The following node is available in the Open Source KNIME predictive analytics and data mining platform version 2.7.1. Discover over 1000 other nodes, as well as enterprise functionality at http://knime.com.
This nodes computes similarities between pairs of molecules by taking the size of their MCSS as a measure
for similarity (the bigger the MCSS the more similar the molecules are). For computing the MCSS, the
substructure miner MoSS is used. Since the computation of a MCSS is a complex problem and can take quite
a lot of time you can set a timeout after which the computation of a single MCSS between two molecule is aborted.
In this case the distance between the two molecules will be the biggest common substructure found so far.
This node may use quite a lot of memory thus if you run into problems try
to increase the available heap size for KNIME in the knime.ini.
0 | Input table with at least a molecule column |
0 | Input table with an additional column containing the computed distances between the molecules |