Metadata-Version: 2.1
Name: dockingFormatter
Version: 1.1.1
Summary: A docking logs formatter
Home-page: https://github.com/LSWarss/dockingFormatter
Author: Łukasz Stachnik
Author-email: ls.warss98@gmail.com
License: MIT License
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
Requires-Dist: openpyxl
Requires-Dist: Click
Provides-Extra: dev
Requires-Dist: pytest (>=6.0) ; extra == 'dev'

# 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](https://pypi.org/project/dockingFormatter/):

```
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:

![Formatter output sample](images/xmls-formatter.png)

## 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:

```bash
$ pip install -e .[dev]
```


