3D Coordinates Generator

This node generates 3D coordinates for molecules provided in SMILES, SDF, or Mol2 format.

Options

Input molecules column

For molecules provided in this column 3D coordinates are generated according to the settings below. If the input table contains more than one column with a compatible type, you can choose which column should be taken. The column has to be in SDF, Mol2 or SMILES format.

Target format

Here you can choose the format into which the molecules will be written. Possible output formats are SDF and Mol2.

Append all data columns of the library table

Select this if you want to append all data columns of your input table to the output table.

Replace source column

When having chosen to append input columns plus this option, the source molecule column won't be appended.

Keep debug files and show the log after the run

This setting keeps all temporary files and opens an editor to show the output of the external program. This setting is very helpful for debugging.

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