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BRICS/RECAP decomposition node

Open greglandrum opened this issue 8 years ago • 0 comments

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.

greglandrum avatar Sep 23 '16 07:09 greglandrum