Exemple #1
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def test_ligand():
    r = PandasPDB.rmsd(pl1.df['HETATM'], pl2.df['HETATM'], s='hydrogen', invert=True)
    assert r == 2.6444, r
Exemple #2
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def test_invalid_query():
    r = PandasPDB.rmsd(p1t48.df['ATOM'].loc[1:, :], p1t48.df['ATOM'], s='bla')
Exemple #3
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def test_protein():
    r = PandasPDB.rmsd(p1t48.df['ATOM'], p1t49.df['ATOM'], s='c-alpha', invert=False)
    assert r == 0.4785, r
Exemple #4
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def test_incompatible():
    r = PandasPDB.rmsd(p1t48.df['ATOM'].loc[1:, :], p1t48.df['ATOM'], s=None)
Exemple #5
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def test_wrong_arg():
    r = PandasPDB.rmsd(p1t48.df['ATOM'].loc[1:, :], p1t48.df['ATOM'], s='bla')
Exemple #6
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def test_equal():
    r = PandasPDB.rmsd(p1t48.df['ATOM'], p1t48.df['ATOM'], s=None)
    assert r == 0.000, r
Exemple #7
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def test_ligand_default():
    r = PandasPDB.rmsd(pl1.df['HETATM'], pl2.df['HETATM'], s=None)
    assert r == 2.6444, r
Exemple #8
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def test_ligand_default():
    r = PandasPDB.rmsd(pl1.df['HETATM'], pl2.df['HETATM'],
                       s=None)
    assert r == 2.6444, r