This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. Information will be printed to screen, or can be saved to a csv file.

CCDC Python API Licence required, minimum version: 3.0.15

Script can be run with any multimolecule file e.g. sdf.

positional arguments:

• input file; Input file (multi-molecule file).

options:

• -h, --help; Show this help message and exit.
• -csv, --write-csv; Write a csv file for all the analysed conformers.

Originally written by Jason Cole Updated by Chris Ringrose

For feedback or to report any issues please contact support@ccdc.cam.ac.uk