3D WHIM

Creates new columns holding the calculated WHIM molecular properties computed for each fully configured 3D structure. The computations are based on the CDK toolkit. For unconnected molecules, only the largest fragment is used by the descriptor.

Options

Molecule column
Select the column containing the molecular structure.
Weightings
Possible weighting schemes used for the properties calculations.

Input Ports

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Table containing molecular structures.

Output Ports

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As input but with additional columns (one for each weighting scheme property).

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