Article ID: 1519 - Last Modified: October 11, 2012
How do I delete records from a Phase database for molecules that are defined in a structure file?
If the titles of the structures in the structure file are the same as those in the database, you can use the following steps:
s_m_title, you can use the following command:
$SCHRODINGER/utilities/proplister -noheader -p s_m_title filename -o titles.txt
For other structure file formats or title properties, choose the appropriate property name for the
-p option. To find out what the property names in the file are, use the
$SCHRODINGER/utilities/proplister -l filename
When you have the file of titles, check it to ensure that there is no white space before the first character of the title. If there is, edit the file to remove it.
$SCHRODINGER/phase_database database subset -titles titles.txt -osub subset
$SCHRODINGER/phase_database database delete -isub subset
If you are still using the old database format, you can create the subset file and delete the records as follows:
$SCHRODINGER/utilities/phasedb_subset -db database -titles titles.txt
$SCHRODINGER/utilities/phasedb_manage -db database -delete -records
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