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BRICS/RECAP decomposition node #2

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greglandrum opened this issue Sep 23, 2016 · 0 comments
Open

BRICS/RECAP decomposition node #2

greglandrum opened this issue Sep 23, 2016 · 0 comments
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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.
manuelschwarze added a commit to manuelschwarze/knime-rdkit that referenced this issue Dec 16, 2016
@manuelschwarze
Merged in feature_catalog_filter_and_query_properties_node (pull requ…
82ffc2e 
…est rdkit#2)

Add new nodes RDKit Molecule Catalog Filter and RDKit Adjust Query Properties
manuelschwarze added a commit that referenced this issue Dec 6, 2022
@manuelschwarze
Pull request #2: bugfix/100 log4j security fix in opsin
ee12b35 
Merge in KNIM/knime-rdkit from bugfix/100-log4j_security_fix_in_opsin to master_nibr

* commit '7dea16ecb506c8e2f5895296e674a0f392f5a51e':
  Fixed pom.xml version to 4.4.1 (must be in sync with plugin versions)
  Bugfix to address log4j security vulnerability - version 4.4.1 (#100)
  forgotten version bump in pom.xml
  Add RDKit2SVG node (#99)
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