Murcko Scaffold

This node calculates Murcko scaffolds of input molecules.

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Options

Target Column
The column that contains molecule ctructures.
Append Column
Append a new molecule column (with the name as specified in the text field) if checked, replace the original column otherwise.
Remove terminal 3-rings
Remove 1-substituted rings of size 3.
Remove terminal 4-rings
Remove 1-substituted rings of size 4.
Input type
Treat input as: a molecule.
Treat X as pseudoatom
Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms.
Ignore stereochemistry errors
Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.

Input Ports

Icon
Table containing a column with molecules.

Output Ports

Icon
The same as input, plus the calculated Murcko scaffolds.

Views

This node has no views

Workflows

  • No workflows found

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.