A protocol I am working on keeps having some error that I can’t fix. Can anyone help me with it?
The protocol is designed to do this:
- •1) Read in compounds from SDF file (I have attached an example SDF file), and cluster the molecules.
- •2) Group these compounds based on their cluster. In another word, one cluster, one group.
- •3) Only pass along the groups has more than 3 compounds in it.
- •4) For each group, generate MCSS, then use this MCSS to map all compounds in this group.
- •5) Output is the view of all the compounds in each group, with the MCSS highlighted in some of these structures (depends on the proportion that we use to identify the MCSS).
The protocol right now can’t function like this, especially the step 4 and 5. I can’t figure out how to fix it: maybe because of some wrong parameters, or I shouldn’t use “Substructure Filter From Tag” component. I will greatly appreciate if you would like to help me with it.