59 lines
1.5 KiB
Nix
59 lines
1.5 KiB
Nix
{
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lib,
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buildPythonPackage,
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fetchFromGitHub,
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fetchpatch,
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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 = "0.5.1";
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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-I/kAO0a6DbDqmzjS36ETuoH/Z1gR2eNpyE3herHDKMs=";
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};
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patches = [
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# https://github.com/forlilab/Meeko/issues/60
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(fetchpatch {
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name = "fix-unknown-sidechains.patch";
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url = "https://github.com/forlilab/Meeko/commit/28c9fbfe3b778aa1bd5e8d7e4f3e6edf44633a0c.patch";
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hash = "sha256-EJbLnbKTTOsTxKtLiU7Af07yjfY63ungGUHbGvrm0AU=";
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})
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(fetchpatch {
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name = "add-test-data.patch";
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url = "https://github.com/forlilab/Meeko/commit/57b52e3afffb82685cdd1ef1bf6820d55924b97a.patch";
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hash = "sha256-nLnyIjT68iaY3lAEbH9EJ5jZflhxABBwDqw8kaRKf3k=";
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})
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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 = [ pytestCheckHook ];
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pythonImportsCheck = [ "meeko" ];
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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/${lib.removePrefix "refs/tags/" 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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