RDKit Generate Coords

Generates coordinates (2D or 3D) for an input RDKit Mol column.

Options

RDKit Mol column
The column containing molecules to be processed.
New column name
Name of the new column in the output table.
Remove source column
Toggles removal of the input RDKit Mol column in the output table.
Dimension
Define whether 2D or 3D coordinates will be generated. 2D coordinates are useful for displaying molecules in tables.
Template Smarts
If provided and 2D coordinates are being generated, the coordinates will be generated so that the piece of each molecule that corresponds to the template will be drawn in the same way.

Input Ports

Icon
Data with RDKit Mol column

Output Ports

Icon
Data appended by RDKit Mol column with coordinates

Popular Successors

Views

This node has no views

Workflows

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.