Node3D WHIM

Other

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.

Input Ports

  1. Port Type: Data
    Table containing molecular structures.

Output Ports

  1. Port Type: Data
    As input but with additional columns (one for each weighting scheme property).