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
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:
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