RDkit Molecule Fragmenter request

Please can there be an option in the node for "Not to break cyclic bonds". It would certainly increase the usefulness of the node for me.

Thanks,

Simon.

Hi Simon,

Unfortunately this isn't possible right now. The current implementation actually works by building the fragments up starting from individual bonds; it doesn't actually fragment the original molecule.

We will be releasing a node to do BRICS decomposition of molecules (http://onlinelibrary.wiley.com/doi/10.1002/cmdc.200800178/full) in the next few weeks. I hope that this will prove more useful for the types of analysis you are trying to do.

-greg

 

Thanks Greg.

I've had a read around BRICS a while back, and this looks like it will be pretty useful.

Thanks,

Simon.