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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Aug 26, 2024
1 parent 9ceea37 commit ed0a7a7
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Showing 4 changed files with 7 additions and 3 deletions.
5 changes: 3 additions & 2 deletions examples/create_o2_box.py
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from rdkit import Chem
from scipy.spatial.transform import Rotation

from molbox import Box, MolBox
from molbox.lammps_data import write_lammps_data
from molbox.rdkit_3d_ops import create_3d_mol_from_smiles, rotate_mol
from rdkit import Chem
from scipy.spatial.transform import Rotation


def main():
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1 change: 1 addition & 0 deletions tests/test_box.py
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import numpy as np

from molbox.box import Box


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1 change: 1 addition & 0 deletions tests/test_molbox.py
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import numpy as np

from molbox.box import Box
from molbox.molbox import MolBox

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3 changes: 2 additions & 1 deletion tests/test_rdkit_3d_ops.py
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@@ -1,5 +1,7 @@
import numpy as np
import pytest
from scipy.spatial.transform import Rotation

from molbox.rdkit_3d_ops import (
create_3d_mol_from_smiles,
get_center_of_mass,
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translate_conformer,
translate_mol,
)
from scipy.spatial.transform import Rotation


@pytest.fixture
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