Tobiasz Ciepliński

Hi, Thanks for your interest in our paper. You are right, although the parsing failed, model fine tuning continues. This is because if we cannot parse a SMILES during model...

Hello! Thanks for your interest and sorry for the late answer. The SMILES were converted to .mol2 format for SMINA docking by OpenBabel. It is possible that some of the...

Hello, I'll describe the script usage below, but please be aware the recommended way to use the package is the one described in notebooks, i.e. using smina wrapper functions with...

It sounds strange... does it also happen when you set --n-cpu to 1?

Hi, Sorry for late answer. Currently we are not authorized to share the ZiNC subset with docking scores, but I'll try to obtain an approval for it and share the...