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Molecule-to-MAE

Convert Smiles, Mol2, SD or PDB to Maestro

Backend implementation
$SCHRODINGER/utilities/structconvert

Note: If the input is Smiles column and if the column next to it is not String or Int, the default title 'mol_n' will be used.

Options

Column containing structure: Column in the input data table containing the structure to be converted.
Include Input: Includes all input columns in the output
Parameter flow variables: Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: MoleculeToMae
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through the flow variable.

To add a new option without a value, specify the option_name and the value as _on_ through the flow variable.

To override an existing option's value, specify the option_name and the new value through the flow variable.

To remove an existing option without a value, specify the option_name and the value as _off_ through the flow variable.

To remove an existing option with a value, specify the option_name and the value as _rm_ through the flow variable.

Note: This node adds a new flow variable 'backend' so that downstream node can access the backend used by this node.

Input Ports

: Input molecule in Smiles, Mol2, SD, or PDB format

Output Ports

: Output molecule in Maestro format

Popular Predecessors

Popular Successors

Views

Std output/error of Molecule2MAE: Std output/error of Molecule2MAE

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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