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EBRAINS RI
Tech Hub
Platform
EBRAINS Software Distribution
ebrains-spack-builds
Commits
ae4721b0
Commit
ae4721b0
authored
2 years ago
by
Eleni Mathioulaki
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Fix merge conflict
parents
f015b0e9
13353644
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2 merge requests
!148
create new experimental release
,
!146
Introduction of the Python library propka
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#17955
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packages/py-propka/package.py
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packages/py-propka/package.py
spack.yaml
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spack.yaml
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packages/py-propka/package.py
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ae4721b0
# 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
'
)
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spack.yaml
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−
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ae4721b0
...
...
@@ -54,6 +54,7 @@ spack:
-
py-elephant
-
py-frites
-
py-mmcif-pdbx
-
py-propka
#- py-snudda
#- biobb-common
#- biobb-md
...
...
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