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Commit ae4721b0 authored by Eleni Mathioulaki's avatar Eleni Mathioulaki
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Fix merge conflict

parents f015b0e9 13353644
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2 merge requests!148create new experimental release,!146Introduction of the Python library propka
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# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
class Propka(PythonPackage):
"""
PROPKA predicts the pKa values of ionizable
groups in proteins (version 3.0) and protein-ligand
complexes (version 3.1 and later) based on the 3D
structure.
For proteins without ligands both version should
produce the same result.
"""
# Url for the package's homepage.
homepage = "http://propka.org/"
pypi = "propka/propka-3.4.0.tar.gz"
# List of GitHub accounts to
# notify when the package is updated.
maintainers = ['richtesn', 'thielblz']
version('3.4.0', sha256='f19c2e145faa7eab000ce056a9058b8a30adba6970705047bb4fb7ba7570b020')
......@@ -54,6 +54,7 @@ spack:
- py-elephant
- py-frites
- py-mmcif-pdbx
- py-propka
#- py-snudda
#- biobb-common
#- biobb-md
......
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