MGLTools Update not-compatible with AutoGrow4

Computer-Aided Drug Design at the Durrant Lab Forums AutoGrow4 MGLTools Update not-compatible with AutoGrow4

  • This topic is empty.
Viewing 1 reply thread
  • Author
    • #64248 Reply
      Jacob Spiegel

      Hi, there was a recent release of MGLTools 1.5.7 which is not compatible with AutoGrow4, but does not bring up a warning. AutoGrow4 should either check for the MGLTools version and raise an error if it is the wrong version or integrate code to handle the newer MGLTools as well.
      I would recommend checking version regardlessly so you don’t break back-compatibility

    • #76912 Reply
      Guest User

      Thank you so much for raising this topic!

      I tried following the tutorial with MGLTools 1.5.7. The erratic behavior I got was and empty /Outputfolder/generation1/PDB dir and emtpy generation_1_ranked.smi, as well as countless "Failed to convert" / "COMPLETELY FAILED TO CONVERT". Switching to OpenBabel solved these issues for me.

Viewing 1 reply thread
Reply To: MGLTools Update not-compatible with AutoGrow4
Your information: