Attach Molecular Properties as SD Data¶
The molecular properties calculated by
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.
This example demonstrates how to set the table output to the
output stream to allow all properties to be attached as SD data, and write
the tabular data to an output in the
OEFormat_OEB, or the
format. To specifically write to the
format, also see the MolPropCSV example.
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.
Command Line Interface¶
A description of the command line interface can be obtained by executing the program with the –help argument.
prompt> python molpropsddata.py --help
will generate the following output:
Simple parameter list filter options : -filtertype : filter type input/output options : -in : Input filename -out : Output filename other options : -verbose : Error level of messages
prompt> python molpropsddata.py -in drugs.sdf -out out_mpsd.sdf -filtertype Lead