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MCSS 1

Maximum Common Substructure Search (MCS)

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest. Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.

[Requires: Canvas]

Maximum Common Substructure Search (MCS): Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest.Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.[Requires: Canvas]All possible groupsPropertiesMCS groups identifiedGroupsMCS sizeSet of congeneric ligandsMCS group unique IDMaximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Molecule Reader(to MAE) Column Combiner Maximum Common Substructure Search (MCS): Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest.Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.[Requires: Canvas]All possible groupsPropertiesMCS groups identifiedGroupsMCS sizeSet of congeneric ligandsMCS group unique IDMaximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Molecule Reader(to MAE) Column Combiner

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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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On NodePit since: 2023-08-19
Last update: 2024-11-18
Created with KNIME version: v4.1.3
Tags: CheminformaticsCanvas

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