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[BUG] Crash when submitting linear molecules

Open chem-william opened this issue 2 years ago • 0 comments

  • [x] I believe this to be a bug with LigParGen
  • [ ] This is a feature request

Issue Information

Software name & Version : Current online version at http://zarbi.chem.yale.edu/ligpargen/ Method: Default options

Expected Behavior

I expected a Z-matrix.

Actual Behavior

Submitting a linear molecule or the SMILES for a linear molecule (for example, C#CC#C) causes the server to return an error with the following output:

    Sorry, an error has been detected in your input data (file, smile or selected charge):

              export BOSSdir=/var/www/html/ligpargen/apps/boss-4.9;/var/www/html/ligpargen/apps/anaconda2/bin/python2.7 /var/www/html/ligpargen/apps/ligpargenCode/Converter.py -s 'C#CC#C' -r UNK -o 0 -c 0 > /tmp/errorServer.log
    Problem found in the file format. Please, check the input file. In case you are not able to find the error we suggests to use the SMILE code 

Other people have had similar problems (see #42 or #37).

Most likely, it's due to the 180 degrees bond angles that tend to trip up programs

chem-william avatar Nov 29 '21 16:11 chem-william