Wout Van Eynde
Wout Van Eynde
Hello, First of all thanks a lot! I don't have any experience in the field of AI nor in programming, so this helped me to really solve the last pieces...
Dear This has helped me a lot! I cannot express my gratitude enough! I will try to set up a workflow the coming days, but I think I should be...
Thank you for your quick response, I still get the same warnings, maybe it is because of the dataset? I have a dataset of 99 inactives and 33 actives. I...
Thank you for your response, it seems that when increasing the amount of trials something goes wrong as my predictive values only go up to 0.5 when the warning occurs....
That seems to give the same problems, even with CV = 1
Thank you for the quick response, it seems that rdkit sanitization combined with rdDetermineBonds.DetermineBonds does the trick. However, I was wondering it might be a bug that openbabel creates an...
The structure is at the moment not shareable, but should be soon (assuming less than a month, paper is in review). In that case I will share it so a...
Which groups should I select for receptor and ligand: complex and solvent? As it does not seem to be possible without the specification.