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isayevlab / AIMNet2

MIT License
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Training set #42

Open palazzef opened 2 months ago

palazzef commented 2 months ago

Hi,

Thanks a lot for the nice project!

I guess the answer is yes, but will u release the training set DB? Or maybe my question is more, before running a calculation with aimnet2 should the code check if the input compound(s) are in the training set? Just to be sure about the performances one is getting. Obviously the chem space is very big, so shouldnt occur very often, but just as a double check.

Thanks! Ciao Ferri