A docking logs formatter
Simple formatter for docking of the compound logs. That takes docking log and returns interesting findings in format of xlsx file.
You can install the dockingFormatter from PyPI:
pip install dockingFormatter
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
To install dockingFormatter, along with the tools you need to develop and run tests, run the following in your virtualenv:
$ pip install -e .[dev]
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Hashes for dockingFormatter-1.1.1-py3-none-any.whl