Is there a node which can apply BRICS to molecules? I notice that the RDKit Molecule Fragmenter does not use BRICS - in this post it mentions a BRICS node which will be released:
RDkit Molecule Fragmenter request - Community Extensions / RDKit - KNIME Community Forum
Has this been released? I am not able to find any information.
If not, how can I apply BRICS in knime?
Many thanks for your help!!
I don’t think there’s a node that can do this natively.
You can try using a Python node to call the BRICS module from RDKit. Here’s a quick example:
Thank you so much! I’ve downloaded your workflow and tried it, however I’m getting a bad pickle format error:
This is what my preferences look like for knime-python integration:
I’m very new to Python, so if you have any help or suggestions that’d be really appreciated