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.

Input ports

1. Type: Table
   Molecule input
   Table containing molecular structures.

Output ports

1. Type: Table
   Input with calculated properties
   As input but with additional columns (one for each weighting scheme property).