dockingFormatter 1.1.1

A docking logs formatter

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]