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

Download code

molpropcsv.py

See also

• OEFilter class

• OEConfigureFilterParams and OEConfigureFilterType functions

• OEWritePropertyDataToCSV function

Examples

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