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
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!
Hello, great lesson!. I need some help with my code. I get errors instead of values
I would appreciate your help.
Thanks!
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?
Okay, can I email you? @@CodetoDiscovery