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softwareposted on 22.08.2020, 23:13 by Jackson Burns
Simple thin client to interface python scripts with SambVca catalytic pocket Fortran calculator.
py2sambvca is available on PyPi and can be installed like so:
pip install py2sambvca
After installation, py2sambvca can be added to a Python script via import and instantiated:
from py2sambvca.py2sambvca import py2sambvca as p2s
buried_vol = p2s(r'myxyzfiles\ligand_4.xyz',...)
ligand_4_buried_volume = buried_vol.get_buried_vol()
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