Unverified Commit dbe5ce7d authored by Leona Maroni's avatar Leona Maroni Committed by GitHub
Browse files

python312Packages.meeko: fix build (#403584)

parents 9df08433 24694bfb

pkgs/development/python-modules/meeko/default.nix

+2 −15
Original line number Diff line number Diff line
@@ -2,7 +2,7 @@ 
  lib,

  buildPythonPackage,

  fetchFromGitHub,

  fetchpatch,

  gemmi,

  numpy,

  pytestCheckHook,

  pythonOlder,
@@ -24,22 +24,9 @@ buildPythonPackage rec { 
    hash = "sha256-ViIBiczwxTwraYn8UnFAZFCFT28v3WEYm04W2YpU/4g=";

  };



  patches = [

    # https://github.com/forlilab/Meeko/issues/60

    (fetchpatch {

      name = "fix-unknown-sidechains.patch";

      url = "https://github.com/forlilab/Meeko/commit/28c9fbfe3b778aa1bd5e8d7e4f3e6edf44633a0c.patch";

      hash = "sha256-EJbLnbKTTOsTxKtLiU7Af07yjfY63ungGUHbGvrm0AU=";

    })

    (fetchpatch {

      name = "add-test-data.patch";

      url = "https://github.com/forlilab/Meeko/commit/57b52e3afffb82685cdd1ef1bf6820d55924b97a.patch";

      hash = "sha256-nLnyIjT68iaY3lAEbH9EJ5jZflhxABBwDqw8kaRKf3k=";

    })

  ];



  propagatedBuildInputs = [

    # setup.py only requires numpy but others are needed at runtime

    gemmi

    numpy

    rdkit

    scipy

pkgs/development/python-modules/rdkit/default.nix

+2 −1
Original line number Diff line number Diff line
@@ -117,11 +117,11 @@ buildPythonPackage rec { 
    (lib.cmakeBool "RDK_BUILD_INCHI_SUPPORT" true)

    (lib.cmakeBool "RDK_BUILD_MAEPARSER_SUPPORT" true)

    (lib.cmakeBool "RDK_BUILD_THREADSAFE_SSS" true)

    (lib.cmakeBool "RDK_BUILD_XYZ2MOL_SUPPORT" true)

    (lib.cmakeBool "RDK_BUILD_YAEHMOP_SUPPORT" true)

    (lib.cmakeBool "RDK_INSTALL_INTREE" false)

    (lib.cmakeBool "RDK_INSTALL_STATIC_LIBS" false)

    (lib.cmakeBool "RDK_TEST_MULTITHREADED" true)

    (lib.cmakeBool "RDK_TEST_MULTITHREADED" true)

    (lib.cmakeBool "RDK_USE_FLEXBISON" false)

    (lib.cmakeBool "RDK_USE_URF" false)

    (lib.cmakeFeature "AVALONTOOLS_DIR" "avalon")
@@ -141,6 +141,7 @@ buildPythonPackage rec { 
    "rdkit"

    "rdkit.Chem"

    "rdkit.Chem.AllChem"

    "rdkit.Chem.rdDetermineBonds"

  ];



  meta = with lib; {