py2sambvca 1.0.0rc1

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

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:

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