Write molecular properties to a CSV file¶

The molecular properties calculated by OEFilter can be written to a file in the OEFormat_CSV format as described in the CSV File Format section. Every property specified in the filter file will be writtern in the tabular file.

Command Line Interface¶

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> python molpropcsv.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


Code¶

prompt> python molpropcsv.py -in drugs.sdf -out out_drugs.csv -filtertype Lead