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Simple thin client to interface python scripts with SambVca catalytic pocket Fortran calculator.

Project description

py2sambvca

GitHub Repo stars PyPI - Downloads PyPI PyPI - License

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:

pip install py2sambvca

Usage

After installation, py2sambvca can be added to a Python script via import and instantiated:

# 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

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py2sambvca-1.1.0.tar.gz (17.1 kB view hashes)

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py2sambvca-1.1.0-py3-none-any.whl (17.3 kB view hashes)

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