Comments (3)
Thanks for the question!
One way to do this right now is to do a linear combination of your different objectives. But we are currently working on some more sophisticated multi-objective methods.
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Perhaps I can give an example that would fulfill your request @yipy0005. Suppose I wasnt logP closr to 5 , SAS (sythetic accessability as small as possible) & a QED value of 0.7.
An appropriate fitness function might then be:
F = -SAS + (logP - 5)**2 + (QED - 0.7)**2
Hope this makes sense & please let us know if any clarifications are required :)
Akshat
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Hi all, thanks for your answers, it absolutely helped me! :D
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Related Issues (9)
- Question: How sensitive is the model to molecule initialization? HOT 1
- "aux" folder name should be changed to make the repository compatible with Windows. HOT 1
- multiprocessing in windows HOT 1
- Unhandled exceptions and KeyError HOT 2
- freeze_support runtime error with provided example HOT 4
- error in numpy/ list multiplication inside mutate_smi_list HOT 2
- Creating same molecule across generations, what may be the problem? HOT 4
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