diff --git a/pkgs/development/python-modules/meeko/default.nix b/pkgs/development/python-modules/meeko/default.nix index 68aa0972a575..f9f7c60f045a 100644 --- a/pkgs/development/python-modules/meeko/default.nix +++ b/pkgs/development/python-modules/meeko/default.nix @@ -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 diff --git a/pkgs/development/python-modules/rdkit/default.nix b/pkgs/development/python-modules/rdkit/default.nix index fd66dd16cb90..77cd25503084 100644 --- a/pkgs/development/python-modules/rdkit/default.nix +++ b/pkgs/development/python-modules/rdkit/default.nix @@ -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; {