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Molecule-to-MAE

SchrodingerFreeNodes version 4.1.11.201802140058 by Schrodinger

Convert Smiles, Mol2, SD or PDB to Maestro

Backend implementation

utilities/mol2convert
mol2convert is used to convert mol2 input to Maestro format output (if necessary)
utilities/canvasConvert
canvasConvert is used to convert sd input to Maestro format output (if necessary)
utilities/canvasConvert
canvasConvert is used to convert SMILES input to Maestro format output (if necessary)
utilities/pdbconvert
pdbconvert is used to convert PDB input to Maestro format output (if necessary)

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

Views

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

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Update Site

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