RDkit Molecule Fragmenter request

Community Extensions
1

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.

2

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

 

3

Thanks Greg.

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

Thanks,

Simon.

4

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