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.
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.