Metadata-Version: 2.1
Name: py2sambvca
Version: 1.0.0rc1
Summary: Simple thin client to interface python scripts with SambVca catalytic pocket Fortran calculator.
Home-page: https://github.com/JacksonBurns/py2sambvca
Author: Jackson Burns
License: GNU GPLv3
Description: # py2sambvca
         Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
        
        ## Installation
        `py2sambvca` is available on PyPi and can be installed like so:
        ```python
        pip install py2sambvca
        ```
        
        ## Usage
        After installation, `py2sambvca` can be added to a Python script via `import` and instantiated:
        ```python
        # import the class and give it a simpler alias
        from py2sambvca.py2sambvca import py2sambvca as p2s
        
        buried_vol = p2s(r'myxyzfiles\ligand_4.xyz',...)
        buried_vol.write_input()
        buried_vol.calc()
        
        # retrieve the buried volume and assign it
        ligand_4_buried_volume = buried_vol.get_buried_vol()
        ...
        # clean up input and output files
        buried_vol.clean_files()
        ```
        
        ## License
        `py2sambvca` is available under the GNU GPLv3 in accordance with the base Fortran code which is available under the same license and can be retreieved here: https://www.molnac.unisa.it/OMtools/sambvca2.1/download/download.html
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown
