diff --git a/pkgs/development/python-modules/rdkit/default.nix b/pkgs/development/python-modules/rdkit/default.nix index b42523dc8bf5..4e8236365ef3 100644 --- a/pkgs/development/python-modules/rdkit/default.nix +++ b/pkgs/development/python-modules/rdkit/default.nix @@ -1,8 +1,8 @@ { lib , buildPythonPackage , fetchFromGitHub -, fetchzip , cmake +, comic-neue , boost , catch2 , inchi @@ -15,32 +15,32 @@ , numpy , pandas , pillow -, git }: let external = { - avalon = fetchzip { - url = "http://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.2/AvalonToolkit_1.2.0.source.tar"; - sha256 = "0nhxfxckb5a5qs0g148f55yarhncqjgjzcvdskkv9rxi2nrs7160"; - stripRoot = false; + avalon = fetchFromGitHub { + owner = "rohdebe1"; + repo = "ava-formake"; + rev = "AvalonToolkit_2.0.2"; + hash = "sha256-YI39OknHiSyArNGqRKrSVzEJnFc1xJ0W3UcTZrTKeME="; }; yaehmop = fetchFromGitHub { owner = "greglandrum"; repo = "yaehmop"; - rev = "cfb5aeebbdf5ae93c4f4eeb14c7a507dea54ae9e"; - sha256 = "sha256-QMnc5RyHlY3giw9QmrkGntiA+Srs7OhCIKs9GGo5DfQ="; + rev = "v2022.09.1"; + hash = "sha256-QMnc5RyHlY3giw9QmrkGntiA+Srs7OhCIKs9GGo5DfQ="; }; freesasa = fetchFromGitHub { owner = "mittinatten"; repo = "freesasa"; - rev = "2.1.1"; - sha256 = "sha256-fUJvLDTVhpBWl9MavZwp0kAO5Df1QuHEKqe20CXNfcg="; + rev = "2.0.3"; + hash = "sha256-7E+imvfDAJFnXQRWb5hNaSu+Xrf9NXeIKc9fl+o3yHQ="; }; }; in buildPythonPackage rec { pname = "rdkit"; - version = "2022.03.5"; + version = "2022.09.1"; format = "other"; src = @@ -51,35 +51,35 @@ buildPythonPackage rec { owner = pname; repo = pname; rev = "Release_${versionTag}"; - sha256 = "19idgilabh04cbr1qj6zgrgsfjm248mmfz6fsr0smrd68d0xnml9"; + hash = "sha256-AaawjCv3/ShByOKU0c37/hjuyfD7NhFC8UngDoG7C0s="; }; unpackPhase = '' - mkdir -p source/External/AvalonTools/avalon source/External/YAeHMOP/yaehmop source/External/FreeSASA/freesasa - cp -r ${src}/* source - cp -r ${external.avalon}/SourceDistribution/* source/External/AvalonTools/avalon - cp -r ${external.yaehmop}/* source/External/YAeHMOP/yaehmop - cp -r ${external.freesasa}/* source/External/FreeSASA/freesasa + cp -r $src/* . + find . -type d -exec chmod +w {} + - find source -type d -exec chmod 755 {} + - cp source/External/FreeSASA/freesasa2.c source/External/FreeSASA/freesasa/src - ln -s ${rapidjson} source/External/rapidjson-1.1.0 + mkdir External/AvalonTools/avalon + ln -s ${external.avalon}/* External/AvalonTools/avalon + + mkdir External/YAeHMOP/yaehmop + ln -s ${external.yaehmop}/* External/YAeHMOP/yaehmop + + mkdir -p External/FreeSASA/freesasa + cp -r ${external.freesasa}/* External/FreeSASA/freesasa + chmod +w External/FreeSASA/freesasa/src + cp External/FreeSASA/freesasa2.c External/FreeSASA/freesasa/src + + ln -s ${rapidjson} External/rapidjson-1.1.0 + ln -s ${comic-neue}/share/fonts/truetype/ComicNeue-Regular.ttf Data/Fonts/ ''; - sourceRoot = "source"; - nativeBuildInputs = [ cmake - git # required by freesasa ]; buildInputs = [ boost - catch2 - inchi - eigen cairo - rapidjson ]; propagatedBuildInputs = [ @@ -95,10 +95,6 @@ buildPythonPackage rec { dontUseSetuptoolsCheck = true; preConfigure = '' - # Don't want this contacting the git remote during the build - substituteInPlace External/YAeHMOP/CMakeLists.txt --replace \ - 'GIT_TAG master' 'DOWNLOAD_COMMAND true' - # Since we can't expand with bash in cmakeFlags cmakeFlags="$cmakeFlags -DPYTHON_NUMPY_INCLUDE_PATH=$(${python}/bin/python -c 'import numpy; print(numpy.get_include())')" cmakeFlags="$cmakeFlags -DFREESASA_DIR=$PWD/External/FreeSASA/freesasa" @@ -114,7 +110,6 @@ buildPythonPackage rec { "-DEIGEN3_INCLUDE_DIR=${eigen}/include/eigen3" "-DRDK_INSTALL_INTREE=OFF" "-DRDK_INSTALL_STATIC_LIBS=OFF" - "-DRDK_INSTALL_COMIC_FONTS=OFF" "-DRDK_BUILD_INCHI_SUPPORT=ON" "-DRDK_BUILD_AVALON_SUPPORT=ON" "-DRDK_BUILD_FREESASA_SUPPORT=ON" @@ -145,9 +140,9 @@ buildPythonPackage rec { ''; pythonImportsCheck = [ - "rdkit" - "rdkit.Chem" - "rdkit.Chem.AllChem" + "rdkit" + "rdkit.Chem" + "rdkit.Chem.AllChem" ]; meta = with lib; {