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Ran pylint on setup.py
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intendo committed Jul 3, 2020
1 parent f40e7e6 commit 0b60356
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36 changes: 21 additions & 15 deletions setup.py
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#!/usr/bin/python3

"""
The use of continuum solvation methods such as APBS requires accurate and complete
structural data as well as force field parameters such as atomic charges and radii.
Unfortunately, the limiting step in continuum electrostatics calculations is often
the addition of missing atomic coordinates to molecular structures from the Protein
Data Bank and the assignment of parameters to these structures. To adds this problem,
we have developed PDB2PQR. This software automates many of the common tasks of
preparing structures for continuum solvation calculations as well as many other types
of biomolecular structure modeling, analysis, and simulation. These tasks include:
The use of continuum solvation methods such as APBS requires accurate and
complete structural data as well as force field parameters such as atomic
charges and radii. Unfortunately, the limiting step in continuum electrostatics
calculations is often the addition of missing atomic coordinates to molecular
structures from the Protein Data Bank and the assignment of parameters to these
structures. To adds this problem, we have developed PDB2PQR. This software
automates many of the common tasks of preparing structures for continuum
solvation calculations as well as many other types of biomolecular structure
modeling, analysis, and simulation. These tasks include:
* Adding a limited number of missing heavy (non-hydrogen) atoms to biomolecular structures.
* Estimating titration states and protonating biomolecules in a manner consistent with favorable hydrogen bonding.
* Adding a limited number of missing heavy (non-hydrogen) atoms to biomolecular
structures.
* Estimating titration states and protonating biomolecules in a manner
consistent with favorable hydrogen bonding.
* Assigning charge and radius parameters from a variety of force fields.
* Generating "PQR" output compatible with several popular computational modeling and analysis packages.
* Generating "PQR" output compatible with several popular computational modeling
and analysis packages.
This service is intended to facilitate the setup and execution of electrostatics calculations for both experts and non-experts and thereby broaden the accessibility of
biomolecular solvation and electrostatics analyses to the biomedical community.
This service is intended to facilitate the setup and execution of electrostatics
calculations for both experts and non-experts and thereby broaden the
accessibility of biomolecular solvation and electrostatics analyses to the
biomedical community.
"""

import sys
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raise RuntimeError("Python version >= 3.6 is required.")

with open("README.md", "r") as f:
long_description = f.read()
LONG_DESCRIPTION = f.read()

MAJOR = 3
MINOR = 0
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"Automates many of the common tasks of preparing structures for "
"continuum solvation calculations as well as many other types of "
"biomolecular structure modeling, analysis, and simulation."),
long_description=long_description,
long_description=LONG_DESCRIPTION,
install_requires=["propka >= 3.2", "pandas >= 1.0", "pytest>=5.4.1"],
url="http://www.poissonboltzmann.org",
packages=setuptools.find_packages(
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