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Merge pull request #277651 from natsukium/rdkit/update

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python311Packages.rdkit: 2023.09.1 -> 2023.09.3; coordgenlibs: fix build with clang
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OTABI Tomoya 2023-12-31 10:02:02 +09:00 committed by GitHub
parent 8ae636c59b 07964df9f5
commit c10df0fb3e
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GPG key ID: 4AEE18F83AFDEB23
2 changed files with 18 additions and 10 deletions
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18
pkgs/development/libraries/coordgenlibs/default.nix
View file

@ -7,23 +7,31 @@
, maeparser
}:
stdenv.mkDerivation rec {
stdenv.mkDerivation (finalAttrs: {
pname = "coordgenlibs";
version = "3.0.2";
src = fetchFromGitHub {
owner = "schrodinger";
repo = pname;
rev = "v${version}";
sha256 = "sha256-casFPNbPv9mkKpzfBENW7INClypuCO1L7clLGBXvSvI=";
repo = "coordgenlibs";
rev = "v${finalAttrs.version}";
hash = "sha256-casFPNbPv9mkKpzfBENW7INClypuCO1L7clLGBXvSvI=";
};
nativeBuildInputs = [ cmake ];
buildInputs = [ boost zlib maeparser ];
env = lib.optionalAttrs stdenv.cc.isClang {
NIX_CFLAGS_COMPILE = "-Wno-unused-but-set-variable";
};
doCheck = true;
meta = with lib; {
description = "Schrodinger-developed 2D Coordinate Generation";
homepage = "https://github.com/schrodinger/coordgenlibs";
changelog = "https://github.com/schrodinger/coordgenlibs/releases/tag/${finalAttrs.version}";
maintainers = [ maintainers.rmcgibbo ];
license = licenses.bsd3;
};
}
})

10
pkgs/development/python-modules/rdkit/default.nix
View file

@ -5,7 +5,7 @@
, cmake
, comic-neue
, boost
, catch2
, catch2_3
, inchi
, cairo
, eigen
@ -42,8 +42,8 @@ let
in
buildPythonPackage rec {
pname = "rdkit";
version = "2023.09.1";
format = "other";
version = "2023.09.3";
pyproject = false;
src =
let
@ -53,7 +53,7 @@ buildPythonPackage rec {
owner = pname;
repo = pname;
rev = "Release_${versionTag}";
hash = "sha256-qaYD/46oCTnso1FbD08zr2JuatKmSSqNBhOYlfeIiAA=";
hash = "sha256-bewOdmpnm6cArD5iaMKNqT8z4GUIpih+JzJ+wdo/lrI=";
};
unpackPhase = ''
@ -84,6 +84,7 @@ buildPythonPackage rec {
buildInputs = [
boost
cairo
catch2_3
] ++ lib.optionals (stdenv.system == "x86_64-darwin") [
memorymappingHook
];
@ -109,7 +110,6 @@ buildPythonPackage rec {
'';
cmakeFlags = [
"-DCATCH_DIR=${catch2}/include/catch2"
"-DINCHI_LIBRARY=${inchi}/lib/libinchi.so"
"-DINCHI_LIBRARIES=${inchi}/lib/libinchi.so"
"-DINCHI_INCLUDE_DIR=${inchi}/include/inchi"