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RGroup Decomposition

Examples showing R-Group decomposition output for molecules with chiral cores.Scaffold definitions were constructed by hand.Each set of molecules is pulled from a ChEMBL document and includes one or more Kicolumns in addition to the structures.The input CSV files are in the in the data directory Node 1104871Node 3103245Node 5Node 682883Node 8Node 9Node 10103926Node 12 RDKit R-GroupDecomposition File Reader Pivoting File Reader RDKit R-GroupDecomposition Pivoting File Reader RDKit R-GroupDecomposition Pivoting RDKit R-GroupDecomposition File Reader Pivoting Examples showing R-Group decomposition output for molecules with chiral cores.Scaffold definitions were constructed by hand.Each set of molecules is pulled from a ChEMBL document and includes one or more Kicolumns in addition to the structures.The input CSV files are in the in the data directory Node 1104871Node 3103245Node 5Node 682883Node 8Node 9Node 10103926Node 12RDKit R-GroupDecomposition File Reader Pivoting File Reader RDKit R-GroupDecomposition Pivoting File Reader RDKit R-GroupDecomposition Pivoting RDKit R-GroupDecomposition File Reader Pivoting

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: glandrum
Created at: 2019-12-11
On NodePit since: 2019-12-14
Last update: 2024-04-23
Created with KNIME version: v4.1.0

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