Frag

In this new version of FragPELE we have solved some bugs presents in the very initial release and some new functions have been added.

Bugs solved:
* We erased the extra unnecessary growing step at the end of the simulation.
* The renaming system has been improved. Now allows sequential growing of fragments without any trouble.

News:
* Sequential growing completely implemented.
* Renaming. If you are not happy with the PDB atom names of your core, don't worry, you can rename them automatically with this function.
* Initial testing system. Now you can run pytest to ensure that everything is correct before starting to run FragPELE in an example.

Break out the champagne! FrAG-PELE is already here! The new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space.

Some notes:

- This first version can be run with simple sh commands.
- It can be imported as Python module (use our functions, it is free).
- The results will be stored in a TSV file. Easy to read, easy to process!
- Several installation options. We strongly recommend to use Conda, but if you feel brave enough try to clone the repository in your local machine and install all the dependencies. And don't worry, soon we will be available in pip.
- If you want to know everything about FrAG-PELE, visit our documentation at https://carlesperez94.github.io/frag_pele/

We hope that you enjoy our software!

The developers Carles Perez Lopez & Dani Soler