How to calculate 2D molecular descriptors using Mordred

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  • Опубликовано: 6 фев 2025
  • In this tutorial, I have talked about calculating various 2D descriptors using Mordred software.
    Code: github.com/cod...
    Mordred publication: jcheminf.biome...
    Mordred Github: mordred-descri...
    Other Videos: / @codetodiscovery

Комментарии • 4

  • @wxchen-iv3cf
    @wxchen-iv3cf 8 месяцев назад

    Hi, when I run the code (calc = Calculator(descriptors, ignore_3D=True)
    ), I get the following error (need at most 63 handles, got a squence of length 226). I want to how to change the number of physical cores. Thanks!

  • @JONATHANALEXANDERMARROQUIN
    @JONATHANALEXANDERMARROQUIN Год назад

    Hello, great lesson!. I need some help with my code. I get errors instead of values
    I would appreciate your help.
    Thanks!

    • @CodetoDiscovery
      @CodetoDiscovery  Год назад

      Hi, thank you! I can help, please let me know what the error is? And are you using your own dataset or the one I used?

    • @JONATHANALEXANDERMARROQUIN
      @JONATHANALEXANDERMARROQUIN Год назад

      Okay, can I email you? @@CodetoDiscovery