0 ×

MAE-to-Smiles

SchrodingerFreeNodes version 4.1.11.201802140058 by Schrodinger

Convert Maestro format to SMILES

Backend implementation

utilities/canvasConvert
canvasConvert is used to convert Maestro format into SMILES output

Options

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)

Workflows

Update Site

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

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.