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Stereoselectivity calculations

Open SimoneGallarati opened this issue 11 months ago • 0 comments

I have been trying to reproduce Example 10 (Stereoselectivity and Boltzmann populations) using the data provided in goodvibes/examples/gconf_ee_boltz. I get the following error when trying to read the --ee "_R:_S" argument:

Traceback (most recent call last): File "/Users/simonegallarati/psi4conda/lib/python2.7/runpy.py", line 174, in _run_module_as_main "main", fname, loader, pkg_name) File "/Users/simonegallarati/psi4conda/lib/python2.7/runpy.py", line 72, in _run_code exec code in run_globals File "/Users/simonegallarati/GoodVibes-master/goodvibes/main.py", line 18, in sys.exit(GoodVibes.main()) File "/Users/simonegallarati/GoodVibes-master/goodvibes/GoodVibes.py", line 3589, in main options.temperature, log, dup_list) File "/Users/simonegallarati/GoodVibes-master/goodvibes/GoodVibes.py", line 2074, in get_selectivity B = ''.join(b for b in pattern[1] if b.isalnum()) IndexError: list index out of range

I have tried with different versions of Goodvibes (including the latest) and different test files, but never managed to get this argument to work. Any ideas about this?

SimoneGallarati avatar Mar 05 '24 21:03 SimoneGallarati