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Also fixed typo in the error messages for OEIUPAC which incorrectly told the user it was missing OEOmega This is actually a critical bugfix for some users who have everything needed but IUPAC and its inhibiting some packages which depend on this package.
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@jchodera do you think you can update the OpenEye License on here? I think it expired based on the logs. |
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Will do! |
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Thanks! |
…choderalab/openmoltools into iupac_fix
andrrizzi
approved these changes
Feb 16, 2018
| import pandas as pd | ||
| import mdtraj as md | ||
| from mdtraj.testing import raises | ||
| from numpy.testing import assert_raises |
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Just for my curiosity, are there advantages of using numpy.testing.assert_raises over nose.tools.assert_raises?
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The nose test is the correct way to go, but this minimizes package drift, which I was trying to do with this PR. mdtraj no longer has raises, but now just passes through numpy.testing.assert_raises as its own, so I just pulled that in to avoid having people with mdtraj get an error based on version.
In some larger PR/cleanup, I fully think this should be replaced with nose's assert_raises function.
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Also fixed typo in the error messages for OEIUPAC which incorrectly told the user it was missing OEOmega
This is actually a critical bugfix for some users who have everything needed but IUPAC and its inhibiting some packages which depend on this package.