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Maximum Common Substructure Search

Canvas Nodes version 4.1.11.201802140058 by Schrödinger

Finds maximum common substructure among a given set of molecules.

Backend implementation

utilities/canvasMCS
canvasMCS is used to implement this node.

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.

Input Ports

Input can either be Maestro, Smiles, or Sd. If Smiles, then the Title column is selected as well.

Output Ports

Output can either be CSV, Sd, or Maestro type

Views

Std output/error of Maximum Common Substructure Search
Std output/error of Maximum Common Substructure Search

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Update Site

To use this node in KNIME, install Canvas Nodes from the following update site:

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