Metadata-Version: 2.1
Name: aquaduct
Version: 1.0.8
Summary: Tracing molecules in MD simulation
Home-page: http://aquaduct.pl
Author: Tomasz Magdziarz, Michał Banas, Alicja Płuciennik, Michał Stolarczyk
Author-email: info@aquaduct.pl
License: GNU GPL v3
Project-URL: Source, https://github.com/TUNNELING-GROUP/aqua-duct
Project-URL: Documentation, https://tunneling-group.github.io/aqua-duct/
Project-URL: Tracker, https://github.com/TUNNELING-GROUP/aqua-duct/issues/
Description: AQUA-DUCT
        =========
        
        *Aqua-Duct* a new tool facilitating analysis of the flow of solvent
        molecules in molecular dynamic simulations.
        
        Visit our homepage at [aquaduct.pl](http://aquaduct.pl/).
        
        ## Overview
        
        *Aqua-Duct* comprises of several applications build on top of *aquaduct* Python module:
        
        1. *valve* - performs most of core calculations including tracing of molecules.
        1. *kraken* - performs additional analysis of results.
        1. *pond* - calculates pockets, hotspots, and energy profiles.
        
        *Aqua-Duct* comes also with simple GUI interface - *valveconfig* - allowing to setup calculations in a convenient way.
        
        ## Availability
        
        *Aqua-Duct* is licensed under
        `GNU GPL v3 license <https://www.gnu.org/licenses/gpl-3.0.en.html>`.
        
        Source code is available at [github.com/TUNNELING-GROUP/aqua-duct](https://github.com/TUNNELING-GROUP/aqua-duct/).
        
        Summary of the most important changes is available in our [changelog](https://tunneling-group.github.io/aqua-duct/changelog.html).
        
        ## Installation
        
        *Aqua-Duct* can be easily installed via PyPi:
        
            pip install aquaduct
        
        Detailed instructions on *Aqua-Duct* installation are available at
        [aquaduct.pl/installation](http://www.aquaduct.pl/installation/).
        
        To start using Aqua-Duct type:
        
            valve.py --help
        
        ## Troubleshooting
        
        If you encounter any problems with installation do not hesitate to
        contact us at [info@aquaduct.pl](mailto:info@aquaduct.pl?subject=Aqua-Duct). We are **REALLY** willing to help!
        
        You can also contact us at [github.com/TUNNELING-GROUP/aqua-duct](https://github.com/TUNNELING-GROUP/aqua-duct/).
        
        ## Documentation
        
        Documentation can be found on our homepage [aquaduct.pl/documentation](http://aquaduct.pl/documentation/).
        
        The most recent documentation is also available at [TUNNELING-GROUP.github.io/aqua-duct](https://TUNNELING-GROUP.github.io/aqua-duct/).
        
Keywords: molecular-dynamics solvent
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python
Provides: aquaduct
Requires-Python: >=3
Description-Content-Type: text/markdown
Provides-Extra: full_pymol
Provides-Extra: graphs
