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MCSS 1-4

Maximum Common Substructure Search (MCS)

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]Select a specific compound you are interested in%file%MCS groups containing a specific compoundCompounds in at most in one groupCompounds at most in one group presented as a matrixAll possible groupsPropertiesMCS groups identifiedGroupsMCS sizeInspect the first group members Compounds that aren't included in the first MCS group Compound of interest2D viewMatrix generationGroups containing a specific compoundFirst groupSet of congeneric ligands%file%And Canvas 2D as default rendererInspectcompoundsMCS group unique IDRow Filter CSV Writer Table Viewer Maximum CommonSubstructure Search Table Viewer Maximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Table Viewer Compare Ligand Sets Table Viewer MAE-to-Smiles Table Viewer MAE-to-Smiles Molecule Reader(to MAE) MAE-to-Smiles Table Viewer 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]Select a specific compound you are interested in%file%MCS groups containing a specific compoundCompounds in at most in one groupCompounds at most in one group presented as a matrixAll possible groupsPropertiesMCS groups identifiedGroupsMCS sizeInspect the first group members Compounds that aren't included in the first MCS group Compound of interest2D viewMatrix generationGroups containing a specific compoundFirst groupSet of congeneric ligands%file%And Canvas 2D as default rendererInspectcompoundsMCS group unique IDRow Filter CSV Writer Table Viewer Maximum CommonSubstructure Search Table Viewer Maximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Table Viewer Compare Ligand Sets Table Viewer MAE-to-Smiles Table Viewer MAE-to-Smiles Molecule Reader(to MAE) MAE-to-Smiles Table Viewer Column Combiner

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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