Unknown error with some mol files about ligpargen HOT 3 CLOSED

@matteoaldeghi The problem comes from the lack of canonicalization in the molecule. In such cases, making Z-matrix for parameter generation fails. Please use openbabel to canonicalized the molecule and try it again with Web server. It should work. I tried it and here are the force-field files.
The atom ordering might have changed but the coordinates remain the same.

hope this works.
TTP.zip

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@leelasd yes that was it! Thanks!

An idea could be to run openbabel by default on the uploaded files? As I guess this may happen relatively frequently. It would also allow importing other common formats, like mol2 or pdb. Just a thought.

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@matteoaldeghi !! Yes, in fact, that's what goes in the server. The main issue is that canonicalization is not a default option as it changes the way atoms are ordered. Some users are not comfortable with it.
But you are right. It's certainly better to give atom reordered parameter files than an error. This problem is fixed on the server. Test it and let me know if you face any problems

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