• CSD Python API does not work from Mercury software

    Dear colleagues,

    I am honestly new to the CSD Python API and just wanted to use the pre-installed script generate_conformers.py via Mercury 2020.2 interface (CSD Python API ->  Analysis -> generate_conformers.py) to generate a batch of conformers for the molecule. Looks like some help is needed.

    1. The script just does not start, showing "waiting for the script to start for 180 seconds" and then show up "stderr:" with the information:
    stderr:
    The system cannot find the path specified.
    C:\Program Files\CCDC\Python_API_2020\miniconda\lib\site-packages\ccdc\utilities.py:1738: DeprecationWarning: ApplicationInterface.program_executable_path is for backwards compatibility only! Please switch to using ApplicationInterface.program_path instead.
    % (used, replacement), DeprecationWarning)
    Traceback (most recent call last):
    File "C:/Program Files/CCDC/CSD_2020/Mercury/scripts/Analysis/generate_conformers.py", line 173, in <module>
    main()
    File "C:/Program Files/CCDC/CSD_2020/Mercury/scripts/Analysis/generate_conformers.py", line 146, in main
    interface.update_progress('Preparing molecule for conformer generation.')
    AttributeError: 'ApplicationInterface' object has no attribute 'update_progress'

     

    Is there any chance to fix it? I use Windows 10 (64bit) and Mercury 2020.2.0.

     

    2. This script as well as "CSD-Discovery -> Conformer Generation" is documented not very much, so I would like to know if there is a great difference between them. Can someone give a link to the literature about their difference/capabilities (I just found some older manuals for them...)

     

    Kind regards,

    Denis