Article ID: 619 - Last Modified: May 3, 2011
I notice that some of my molecules failed to have their properties generated by QikProp. How do I tell which input molecules failed?
First, check the jobname.warning file for information on problems with the input structures. The output CSV file has entries for the failed molecules, but no properties. Hence the following command will list the entries with no output properties:
egrep ',,,,' .jobname.CSV
In addition, you can select lines from the .out file that contain the words "Skipped" and "fail".
egrep 'Skipped|fail' .jobname.out
Keywords: QikProp
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