Maximum Common Substructure Search

Finds maximum common substructure among a given set of molecules.

Backend implementation

Options

Column containing molecules

Choose the input column.

Column containing titles for smiles

For Smiles input molecules, choose the column that has the molecules' titles.

Minimum number of molecules that must match MCS

Minimum number of molecules that must match the MCS (-min). Default is all. If minMatch exceeds the number of inputs it is perceived as requiring all to match.

Maximum number of molecules that must match MCS

Maximum number of molecules that must match the MCS (-max). Default is all. If maxMatch exceeds the number of inputs it is perceived as requiring all to match. When -max is different than -min, a series of solutions spanning this range is produced.

Stop searching when atom and bond count go below

Stop processing when MCS Atom and Bond Count falls below this threshold.

Mark ring atoms in output SMARTS

In output SMARTS patterns, based on each molecule, marks each atom as cyclic (R) or acyclic (R0).

Restrict compound membership to at most a single MCS group

Limits each input molecule to at most one MCS, the largest.

Atom typing scheme to use

Atom typing scheme. Must be an integer value between 1 and 10 or C

Atom Type Definition File

Atom Type Definition File (only with Custom Atom Type "C")

Output Type

Output Type
Valid types:

• CSV (default)

output columns:

    SMILES (input molecule)
    Name
    i_canvas_MCS_Match_Count
    i_canvas_MCS_Size
    i_canvas_MCS_Group
    i_canvas_MCS_Atom_Count
    i_canvas_MCS_Bond_Count
    s_canvas_MCS_SMARTS

Each of these columns contain information about the part of the input molecule that is the maximum common substructure.

• Sd
• Maestro

Maximum number of molecules to process

Maximum number of molecules to process (default=750). Submitting larger sets may exceed available memory.

Views

Std output/error of Maximum Common Substructure Search

Std output/error of Maximum Common Substructure Search

Workflows

• Binding pose strainKNIME Hub
• Docking and ligand strainKNIME Hub
• Ligand alignment 1-2KNIME Hub
• Low energy conformationsKNIME Hub
• Macrocycle sampling, alignment and strain energyKNIME Hub
• Show all 18 workflows

Links

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Developers