1 files changed, 40 insertions, 0 deletions
diff --git a/sci-chemistry/propka/propka-3.2.0.ebuild b/sci-chemistry/propka/propka-3.2.0.ebuild
new file mode 100644
index 000000000000..b5dadd1825d2
--- /dev/null
+++ b/sci-chemistry/propka/propka-3.2.0.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+PYTHON_COMPAT=( python3_{7,8} )
+
+inherit distutils-r1
+
+DESCRIPTION="pKa-value prediction of ionizable groups in protein and protein-ligand complexes"
+HOMEPAGE="https://github.com/jensengroup/propka"
+SRC_URI="mirror://pypi/${PN:0:1}/${PN}/${P}.tar.gz"
+
+SLOT="0"
+LICENSE="LGPL-2.1"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="test"
+
+RESTRICT="!test? ( test )"
+
+RDEPEND="dev-python/numpy[${PYTHON_USEDEP}]"
+BDEPEND="test? (
+			${RDEPEND}
+			dev-python/pandas[${PYTHON_USEDEP}]
+)"
+
+python_prepare_all() {
+	sed -e "/exclude/s:scripts:\', \'Tests:g" \
+		-i setup.py || die
+	distutils-r1_python_prepare_all
+}
+
+python_test() {
+	cd Tests || die
+	${PYTHON} runtest.py || die
+}
+
+python_install_all() {
+	distutils-r1_python_install_all
+}