py2sambvca v1.1.0

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

Updates

Version 1.1.0 is the first API upgrade for py2sambvca, all thanks to @kjelljorner!

Added method 'parse_output()' to retrieve more values from the output file.

v1.1.0 also contains some general repository cleanup -- removal of .pyc, dist files, etc.