Introduction

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.

Prerequisites

OS: LINUX or WINDOWS

Software (latest version):

Download

Current version 1.4.8 (2024-08-07) can be downloaded here.

Installation

For installation details, see documentation.