Shape Descriptor

Shape descriptor implements a 3D alignment based similarity calculation. At descriptor generation a specific molecule representation is stored and additional data is calculated. The similarity calculation itself compares two of such representations using (flexible) 3D structural overlay.

Options

Filename
The path to the configuration XML file.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains Shape descriptors.

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