This is a script to generate Mogul data for a series of compounds from the command line. A complete usage message can be displayed by using the -h or --help options. Basic usage is:

python test_molecules.mol2 mogul_data.csv

The output file will contain a header line followed by lines of Mogul data for each bond, bond angle, torsion angle, and ring of each molecule in the input file.

You must be signed in to post in this forum.