Attach Molecular Properties as SD Data

The calculated molecular properties OEFilter can be attached as SD data to the molecule. The OEFilter.SetSDTag method is used to attach the calculated molecular properties to molecules passed to the filter object.

SD tag data corresponds to the tabular data functionality. The SD data tag names are exactly the same as the names found in the table header. The SD data values are exactly what is output in the data table. The only exceptions are the “SMILES”, “Name”, and “Filter” columns since this information can be obtained other ways.

Warning

By default, only the properties up to the failing property will be attached to each molecule. Use OEFilter.SetTable to force every property to be attached as SD data. The same rule applies to SD data as tabular output data, only the properties specified in the filter file will be attached as SD data.

This example demonstrates how to set the table output to the oenul output stream to allow all properties to be attached as SD data, but not actually write the tabular data anywhere.

Command Line Interface

This simple example takes and input and output file as arguments.

Usage: ./molpropsddata <input> <output>

Code

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MolPropSDData.java