AutoGrow4: output

Computer-Aided Drug Design at the Durrant Lab › Forums › AutoGrow4 › AutoGrow4: output

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    • October 10, 2020 at 12:33 pm #16950 Reply
      Alex
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      Hi~
      Nice tool!
      I am running autogrow4 with example dataset / inoput json. There is no error massage, and I would like to know how to understand output files. Where is the final designed molecules? How could I choose the best molecules?
      What’s the meaning of each column in _rank.smi?

      Thanks,
      Alex.

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