pyrox.dev
1{ stdenv, lib, fetchFromGitHub, cmake, zlib, libxml2, eigen, python, cairo, pcre, pkg-config, swig, rapidjson }:
2
3stdenv.mkDerivation rec {
4 pname = "openbabel";
5 version = "3.1.1";
6
7 src = fetchFromGitHub {
8 owner = "openbabel";
9 repo = "openbabel";
10 rev = "openbabel-${lib.replaceStrings ["."] ["-"] version}";
11 sha256 = "sha256-wQpgdfCyBAoh4pmj9j7wPTlMtraJ62w/EShxi/olVMY=";
12 };
13
14 postPatch = ''
15 sed '1i#include <ctime>' -i include/openbabel/obutil.h # gcc12
16 '';
17
18 buildInputs = [ zlib libxml2 eigen python cairo pcre swig rapidjson ];
19
20 nativeBuildInputs = [ cmake pkg-config ];
21
22 pythonMajorMinor = "${python.sourceVersion.major}.${python.sourceVersion.minor}";
23
24 cmakeFlags = [
25 "-DRUN_SWIG=ON"
26 "-DPYTHON_BINDINGS=ON"
27 ];
28
29 postFixup = ''
30 cat <<EOF > $out/lib/python$pythonMajorMinor/site-packages/setup.py
31 from distutils.core import setup
32
33 setup(
34 name = 'pyopenbabel',
35 version = '${version}',
36 packages = ['openbabel'],
37 package_data = {'openbabel' : ['_openbabel.so']}
38 )
39 EOF
40 '';
41
42 meta = with lib; {
43 description = "A toolbox designed to speak the many languages of chemical data";
44 homepage = "http://openbabel.org";
45 platforms = platforms.all;
46 license = licenses.gpl2Plus;
47 maintainers = with maintainers; [ danielbarter ];
48 };
49}