diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d47c3962..b58755b0 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -2,7 +2,7 @@ ci: autoupdate_schedule: "quarterly" repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.5.1 + rev: v0.6.9 hooks: - id: ruff args: ["--fix", "--unsafe-fixes"] diff --git a/openmmforcefields/data/minidrugbank/Filter unspecified stereochemistry.ipynb b/openmmforcefields/data/minidrugbank/Filter unspecified stereochemistry.ipynb index 9be41b5f..2ac9d388 100644 --- a/openmmforcefields/data/minidrugbank/Filter unspecified stereochemistry.ipynb +++ b/openmmforcefields/data/minidrugbank/Filter unspecified stereochemistry.ipynb @@ -15,8 +15,8 @@ "metadata": {}, "outputs": [], "source": [ - "ifs = oechem.oemolistream('MiniDrugBank.sdf')\n", - "ofs = oechem.oemolostream('MiniDrugBank-without-unspecifie-stereochemistry.sdf')" + "ifs = oechem.oemolistream(\"MiniDrugBank.sdf\")\n", + "ofs = oechem.oemolostream(\"MiniDrugBank-without-unspecifie-stereochemistry.sdf\")" ] }, { @@ -28,8 +28,6 @@ "mol = oechem.OEGraphMol()\n", "\n", "while oechem.OEReadMolecule(ifs, mol):\n", - " \n", - " \n", " oechem.OEWriteMolecule(ofs, mol)" ] },