New script and tutorial: CREATE ALL ALTERNATIVE RECEPTOR PROTONATION STATE COMBINATIONS. Useful for those that do MD, docking, or any other structure-based drug design method.

https://github.com/tevang/tutorials/tree/master/create_alternative_protonations

--

======================================================================

Dr Thomas Evangelidis

Research Scientist

IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences

Prague, Czech Republic
  & 
CEITEC - Central European Institute of Technology
Brno, Czech Republic