File(s) stored somewhere else

Please note: Linked content is NOT stored on Figshare and we can't guarantee its availability, quality, security or accept any liability.

py2sambvca

software
posted on 22.08.2020, 23:13 by Jackson Burns
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:

from py2sambvca.py2sambvca import py2sambvca as p2s
buried_vol = p2s(r'myxyzfiles\ligand_4.xyz',...)
buried_vol.write_input()
buried_vol.calc()
ligand_4_buried_volume = buried_vol.get_buried_vol()
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

History