Merge pull request #176969 from mcwitt/rdkit-upgrade
python3Packages.rdkit: 2020.09.5 -> 2022.03.3
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commit
89b5c17b8b
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@ -27,21 +27,20 @@ let
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yaehmop = fetchFromGitHub {
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owner = "greglandrum";
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repo = "yaehmop";
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rev = "1b13b52e2738a77715b1bad876e3b4e93f2b5269";
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sha256 = "1jp7wz8win4mgwxkaz2gnrgsaaqgln04n2lwgfr96isdv1klf62d";
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rev = "cfb5aeebbdf5ae93c4f4eeb14c7a507dea54ae9e";
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sha256 = "sha256-QMnc5RyHlY3giw9QmrkGntiA+Srs7OhCIKs9GGo5DfQ=";
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};
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freesasa = fetchFromGitHub {
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owner = "mittinatten";
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repo = "freesasa";
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rev = "2.1.1";
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sha256 = "sha256-fUJvLDTVhpBWl9MavZwp0kAO5Df1QuHEKqe20CXNfcg=";
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};
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freesasa = fetchFromGitHub
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{
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owner = "mittinatten";
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repo = "freesasa";
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rev = "2.0.3";
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sha256 = "0x686zm9fpyg5647fdgxnxgbwav99nc6ymh4bmkr2063yyda4kzc";
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};
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};
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in
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buildPythonPackage rec {
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pname = "rdkit";
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version = "2020.09.5";
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version = "2022.03.3";
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src =
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let
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@ -51,7 +50,7 @@ buildPythonPackage rec {
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owner = pname;
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repo = pname;
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rev = "Release_${versionTag}";
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sha256 = "1ycbjia223d0w9xiwk36x2vkdidsx198rzkfyxz48cbax9vvklzq";
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sha256 = "sha256-YZq1JKDlCQVvjv7+XpEhD/wfFcQ5m3i5VO4rNQ3ONRQ=";
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};
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unpackPhase = ''
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@ -114,6 +113,7 @@ buildPythonPackage rec {
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"-DEIGEN3_INCLUDE_DIR=${eigen}/include/eigen3"
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"-DRDK_INSTALL_INTREE=OFF"
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"-DRDK_INSTALL_STATIC_LIBS=OFF"
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"-DRDK_INSTALL_COMIC_FONTS=OFF"
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"-DRDK_BUILD_INCHI_SUPPORT=ON"
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"-DRDK_BUILD_AVALON_SUPPORT=ON"
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"-DRDK_BUILD_FREESASA_SUPPORT=ON"
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