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
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.
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.