Community Extensions   RDKit


Topic Replies Activity
Aromatized and Kekulized structures for TPSA calculation 1 May 28, 2020
Two Component Reaction node + MarvinSketch only works for aryl-aryl coupling 1 May 19, 2020
Limitations about molecule size for geometry optimization? 5 May 18, 2020
Smarts string unreadable in Knime 3 May 17, 2020
RDKit molecule substructure filter 1 May 15, 2020
3D alignment of molecule 2 May 7, 2020
Having troubles with Reaction nodes again 5 April 29, 2020
KNIME crashes when table with RDKit molecule type is inspected 17 April 23, 2020
Geometry optimisation fails with MMFF94 2 March 7, 2020
Bug in RDKit Substructure Searching nodes 5 March 3, 2020
Issues with fingerprints for substructure searching 2 March 3, 2020
RDKit Library Loss 5 March 3, 2020
Degradation of RDKit Molecule Substructure Filter node? 11 February 16, 2020
“RDKit Two Component Reaction” node does not work. 1 January 13, 2020
Error to get RDkit from molecule 21 November 11, 2019
Fingerprints for proteins 8 May 9, 2020
RDKit Nodes causing Knime to crash on Linux 3 October 23, 2019
RDkit benchmarking 5 October 31, 2019
RDkit molecule catalog filter 1 September 5, 2019
Diversity picker - read out when failed 4 August 13, 2019
knime crashes when displaying output of RDKit converter 12 August 5, 2019
How to find corresponding structural fragment of RDKit fingerprint bit 8 July 18, 2019
RDKit library dependencies missing 6 June 26, 2019
Python 1=>2 node display error for molecules 9 June 21, 2019
RDKIT molecule substructure filter - ignores chirality 3 May 31, 2019
Parallelize RDKit Molecule Fragmenter 2 May 29, 2019
RDKit 3.4.0 and Knime 3.6.2 crush 12 May 22, 2019
Canonical SMILES string differences between Knime 3.5.1 and 3.7.1 2 April 4, 2019
Error when running in batch mode 4 March 29, 2019
Trouble distinguishing cis vs trans olefins with RDKit Substructure Counter node 1 March 18, 2019