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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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RuntimeError #1052

Closed jmroldan1975 closed 1 year ago

jmroldan1975 commented 1 year ago

Hi, I have just received this error message when running KDEEP: RuntimeError: Could not find any of the following fields dict_keys([None]) in SDF file /data/in/tmpc79cbhz2.sdf and ligand C23H25N3O5. I am attaching the ligand and receptor used. Can you check what happens? Thank you very much. files.zip

stefdoerr commented 1 year ago

Right, thanks for pointing it out. I'll fix it ASAP

stefdoerr commented 1 year ago

Ok it's fixed now. Thanks a lot for the notification