MCS Scaffold Finder

Options

Molecule column

The column that contains molecule structures.

New column with scaffolds

Name for the new column that contains the found scaffold(s).

Try exact method

Try to find the exact MCS (may take a lot of time on some complex structures, which gives the reason for the iterations limit parameter.

Maximum number of iterations for exact method

If this limit is reached without exact MCS found, the node falls back to the approximate method. Zero value of this parameter means no limit (i.e. never fall back to the approximate method).

Number of iterations for approximate method

The approximate method is guaranteed to terminate after this number of iterations.

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.

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Workflows

• (3D) Fragment library design workflowKNIME Hub

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