From feaf75edd8d435fbb0ff95a08b8efe74dace431e Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 4 Feb 2025 00:00:10 +0000 Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/psf/black: 24.10.0 → 25.1.0](https://github.com/psf/black/compare/24.10.0...25.1.0) - [github.com/pycqa/isort: 5.13.2 → 6.0.0](https://github.com/pycqa/isort/compare/5.13.2...6.0.0) --- .pre-commit-config.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 6855c315..29ccabc3 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -9,7 +9,7 @@ repos: - id: check-yaml - id: check-added-large-files - repo: https://github.com/psf/black - rev: 24.10.0 + rev: 25.1.0 hooks: - id: black - repo: https://github.com/pre-commit/pre-commit-hooks @@ -17,6 +17,6 @@ repos: hooks: - id: flake8 - repo: https://github.com/pycqa/isort - rev: 5.13.2 + rev: 6.0.0 hooks: - id: isort From c16d8e1cd304db3685b3a35a669a22777b67d444 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 4 Feb 2025 00:00:31 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- graphein/ml/conversion.py | 3 +-- graphein/molecule/utils.py | 2 +- graphein/rna/nussinov.py | 2 +- graphein/utils/utils.py | 2 +- 4 files changed, 4 insertions(+), 5 deletions(-) diff --git a/graphein/ml/conversion.py b/graphein/ml/conversion.py index 2cb013d0..993c9626 100644 --- a/graphein/ml/conversion.py +++ b/graphein/ml/conversion.py @@ -1,5 +1,4 @@ -"""Utilities for converting Graphein Networks to Geometric Deep Learning formats. -""" +"""Utilities for converting Graphein Networks to Geometric Deep Learning formats.""" # %% # Graphein diff --git a/graphein/molecule/utils.py b/graphein/molecule/utils.py index 4be3ed9e..193a542f 100644 --- a/graphein/molecule/utils.py +++ b/graphein/molecule/utils.py @@ -337,7 +337,7 @@ def get_mol_weight(mol: Union[nx.Graph, Chem.Mol]) -> float: @requires_python_libs("rdkit") def get_qed_score( - mol: Union[nx.Graph, rdkit.Chem.rdchem.Mol] + mol: Union[nx.Graph, rdkit.Chem.rdchem.Mol], ) -> Union[float, None]: """Computes the Quantitative Estimate of Druglikeness (QED) score for a molecule or molecular graph. diff --git a/graphein/rna/nussinov.py b/graphein/rna/nussinov.py index 5c5a8d00..7db836b0 100644 --- a/graphein/rna/nussinov.py +++ b/graphein/rna/nussinov.py @@ -1,5 +1,5 @@ """Nussinov algorithm for computing RNA secondary structure adopted from -adopted from https://github.com/cgoliver/Nussinov/blob/master/nussinov.py """ +adopted from https://github.com/cgoliver/Nussinov/blob/master/nussinov.py""" # %% # Graphein diff --git a/graphein/utils/utils.py b/graphein/utils/utils.py index 700eda56..8f2500a8 100644 --- a/graphein/utils/utils.py +++ b/graphein/utils/utils.py @@ -358,7 +358,7 @@ def ping(host: str) -> bool: def parse_aggregation_type( - aggregation_type: Literal["sum", "mean", "max", "min", "median"] + aggregation_type: Literal["sum", "mean", "max", "min", "median"], ) -> Callable: """Returns an aggregation function by name