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Sandpit/Exscientia/Parameters Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -169,7 +169,7 @@ def test_smiles_stereo():
169169 assert rdmol0_smiles == rdmol1_smiles
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172- # This test is currently skipped since it fails with AnteChamber verssion
172+ # This test is currently skipped since it fails with AnteChamber version
173173# 24.0 and above and there is no way to query the version number from
174174# the command-line. (The version output has been removed.)
175175@pytest .mark .skipif (
@@ -210,6 +210,10 @@ def test_broken_sdf_formal_charge():
210210 assert isclose (charge .value (), 0.0 , abs_tol = 1e-6 )
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213+ @pytest .mark .skipif (
214+ has_tleap is False ,
215+ reason = "Requires AmberTools and tLEaP to be installed." ,
216+ )
213217def test_ff19SB ():
214218 """
215219 Test that the ff19SB force field can be used to parameterise a molecule.
Original file line number Diff line number Diff line change @@ -215,6 +215,10 @@ def test_broken_sdf_formal_charge():
215215 assert isclose (charge .value (), 0.0 , abs_tol = 1e-6 )
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217217
218+ @pytest .mark .skipif (
219+ has_tleap is False ,
220+ reason = "Requires AmberTools and tLEaP to be installed." ,
221+ )
218222def test_ff19SB ():
219223 """
220224 Test that the ff19SB force field can be used to parameterise a molecule.
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