Extract molecules by title

A program that extracts molecules from a file based on their title. The program can take as input either a specific title or a file containing a list of titles.

Example

prompt> molextract.py -title Mol0001 -i dbase.oeb.gz -o Mol0001.oeb.gz
prompt> molextract.py -list names.txt dbase.oeb.gz output.oeb.gz

Code

Download code

molextract.py

See also

• OEMolBase.GetTitle method