easYPipe is a pipeline that contributes to the automation of ligand and fragment X-Ray crystallographic screening.easYPipe sequentially runs phenix.ligand_pipeline on several processed datasets of a protein that has been screened with different ligands.
Reindexing of processed data is possible according to a given space group.
When ligand smiles are given, ligand can be placed automatically in each corresponding structure.
Data and results are gathered and organized in a 'RESULTS' directory, which facilitates future visualization, refinement and deposition. Corresponding relevant information is summarized in a csv file.
easYPipe is specially adapted for ligand or fragment screening in structure-based drug design projects.
easYGet comes with easYPipe, and allows an automated download of processed data from synchrotron.
OS: LINUX or WINDOWS
Software (latest version):
Current version 1.4.1 (2022-04-06) can be downloaded here.
For installation details, see documentation.