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There is an issue generating the topology files for saccharinate anion. I have tried the SMILE code: C1=CC=C2C(=C1)C(=O)NS2(=O)=O and the mol file but still couldn't get the input files for Gromacs. Please advise. Thank you in advance!
Regards,
Peiyin
I believe this to be a bug with LigParGen
This is a feature request
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The text was updated successfully, but these errors were encountered:
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Hi,
There is an issue generating the topology files for saccharinate anion. I have tried the SMILE code: C1=CC=C2C(=C1)C(=O)NS2(=O)=O and the mol file but still couldn't get the input files for Gromacs. Please advise. Thank you in advance!
Regards,
Peiyin
Issue Information
Software name & Version :
Method:
Expected Behavior
Actual Behavior
The text was updated successfully, but these errors were encountered: