dockingFormatter

Simple formatter for docking of the compound logs. That takes docking log and returns interesting findings in format of xlsx file.

Installation

You can install the dockingFormatter from PyPI:

pip install dockingFormatter

or

pip3 install dockingFormatter

The formatter is supported on Python3 and should be working fine on Python2.

What it does

The dockingFormatter is a simple command line application, it takes docking log and then finds lowest affinity for the given compound. Afterwards returns the inforamtion in form of xmls file looking like that:

How to use

$ dockingFormatter [DOCKING LOG FILE NAME] 

or with custom output file name

$ dockingFormatter [DOCKING LOG FILE NAME] --outputfile [CUSTOM NAME with or without xmls extension on the end]

to see all options and description you can use

$ dockingFormatter --help

Developing dockingFormatter

To install dockingFormatter, along with the tools you need to develop and run tests, run the following in your virtualenv:

$ pip install -e .[dev]