Stereoselectivity calculations #74
Description
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?