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Recently, I have used parmed to read an antibody Gromacs topology. The topology contains insert codes and when reading it ends in an error. ValueError: invalid literal for int () with base 10: '27A'
Hi
First of all, parmed is awesome. Good work!
Recently, I have used parmed to read an antibody Gromacs topology. The topology contains insert codes and when reading it ends in an error.
ValueError: invalid literal for int () with base 10: '27A'
When the line that contains the information of each atom is processed, it is divided by spaces, so if the residue contains an insertion code then this error is obtained.
A possible solution would be:
change this method https://github.com/ParmEd/ParmEd/master/parmed/gromacs/gromacstop.py#L562-588
and modified this line https://github.com/ParmEd/ParmEd/master/parmed/gromacs/gromacstop.py#L407
I do not do a PR because it can take time and it is simple. I hope this helps and can fix it.
Best regards
Mario
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