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Schrödinger extension for KNIME Workbench version by Schrödinger

Convert Maestro format to SMILES

Backend implementation

canvasConvert is used to convert Maestro format into SMILES output


Column containing input
Choose the input column
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Produce unique, canonical SMILES strings
Produce unique, canonical SMILES strings.
Produce kekulized SMILES strings
Produce kekulized SMILES strings of aromatic atoms and bonds.

Input Ports

Input data table containing Molecules in Maestro format

Output Ports

Output data table containing input molecules in SMILES format (and input columns if 'Include input' is selected)

Best Friends (Incoming)

Best Friends (Outgoing)



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