53 lines
1.1 KiB
Nix
53 lines
1.1 KiB
Nix
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{ lib
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, buildPythonPackage
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, fetchFromGitHub
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, numpy
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, pytestCheckHook
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, pythonOlder
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, rdkit
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, scipy
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}:
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buildPythonPackage rec {
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pname = "meeko";
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version = "0.4.0";
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format = "setuptools";
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disabled = pythonOlder "3.5";
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src = fetchFromGitHub {
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owner = "forlilab";
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repo = "Meeko";
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rev = "refs/tags/v${version}";
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hash = "sha256-BCkKRwz3jK5rNAMtKcGxuvfdIFxRRJpABcedyd1zSKE=";
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};
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postPatch = ''
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substituteInPlace setup.py \
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--replace "python_requires='>=3.5.*'" "python_requires='>=3.5'"
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'';
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propagatedBuildInputs = [
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# setup.py only requires numpy but others are needed at runtime
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numpy
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rdkit
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scipy
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];
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nativeCheckInputs = [
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pytestCheckHook
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];
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pythonImportsCheck = [
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"meeko"
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];
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meta = {
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description = "Python package for preparing small molecule for docking";
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homepage = "https://github.com/forlilab/Meeko";
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changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.rev}";
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license = lib.licenses.lgpl21Only;
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maintainers = with lib.maintainers; [ natsukium ];
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};
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}
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