diff --git a/packages/py-propka/package.py b/packages/py-propka/package.py new file mode 100644 index 0000000000000000000000000000000000000000..efa5e4717693f12689b6c089bf1cc800ee46850b --- /dev/null +++ b/packages/py-propka/package.py @@ -0,0 +1,29 @@ + +# 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') diff --git a/spack.yaml b/spack.yaml index a0cd85df6b0c5196845cbe4a9fbf3aee555d54ea..4cbf71b53df8fa96172e13b505086049a48b6f71 100644 --- a/spack.yaml +++ b/spack.yaml @@ -53,6 +53,7 @@ spack: - py-lfpy@2.2.6 - py-elephant - py-frites + - py-propka #- py-snudda #- biobb-common #- biobb-md