knime-rdkit
knime-rdkit copied to clipboard
BRICS/RECAP decomposition node
A node that uses either the BRICS or RECAP rules to fragment a molecule. We'll need to add RECAP definitions to the RDKit first
An optional input port could be a table with a list of SMARTS patterns defining bonds to use for fragmentation. These could then be used to construct a call to fragmentOnBonds()
, assuming that that is useable from Java.