Libprep

New useful methods to manipulate PDB files required for FragPELE2.3.0 have been added in pdb_modifier.py

This new version includes a library with the most frequent side-chains extracted from drugs. You can prepare all files to screen the global library with FragPELE.

Hello everybody!

This is the first stable version of LibPrep: Library Preparer. It is a Python Package with several modules to process PDB files (complexes) and SDF files (drug libraries), focused on analyze and prepare libraries of chemical compounds for molecular simulations.

I hope that would work properly!

Greetings,

Carles (Developer)