MoSS MCSS Molecule Similarity

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 .

Input ports

1. Type: Table
   Input table
   Input table with at least a molecule column

Output ports

1. Type: Table
   Molecule distances
   Input table with an additional column containing the computed distances between the molecules