Specific Molecular Properties¶
OEFilter object table can also be used to
retrieve specific molecular properties or filtering terms for which a
free function does not exist. The number of molecular properties is
large. In addition, some properties are more experimental than others.
For these reasons free functions are not provided
for everything that can be calculated. This example demonstrates how to
extract a property, the number of Lipinski violations, from the
OEFilter object molecular property table by
writing the table to a
The exact number of fields the
outputs depends on the filter file being
used. The field will only be output if the filter rule is turned
on. That is why this example will search the header line for the
position of the “Lipinski violations” field. This key-value lookup
is recommended for extracting specific fields from the filter table.
Command Line Interface¶
A description of the command line interface can be obtained by executing the program with the –help argument.
prompt> specificmolprop --help
will generate the following output:
Simple parameter list filter options : -filtertype : filter type input/output options : -in : Input filename -out : Output filename
prompt> specificmolprop -in mcss.smi.gz -filtertype Lead