Comments (2)
Dear Liang,
The alogps prediction algorithm might not support this chemical fragment. You can try parametrizing the molecule using the --fpred
option. This will rely on an atom-based logP prediction. You might still want to test your molecule afterwards if you have some reference data (exp or atomistic simulations).
Best,
Tristan
from auto_martini.
Dear Dr. Tristan Bereau,
Thanks for the kind suggestions. I will try it.
Best,
Liang
from auto_martini.
Related Issues (20)
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