Extend tests for OpenBabelParser #18
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lunamorrow
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xhgchen,
cbouy and
exs-cbouy
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Just realising I should have checked out a new branch for this PR... please disregard all of the old commits! |
Merging commits for PR13 and PR14 into PR13.
and some more
add openbabel dependency
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xhgchen
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Sep 30, 2024
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LGTM! |
cbouy
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This PR extends on #12 by adding new tests for different file/molecule types, in response to Issue #15
Currently, chainIDs are NOT supported -> please refer to Issue #17
I seem to have uncovered a bug with OpenBabel parsing of bonds defined in SDF files, but this requires more extensive testing to be sure. For now, the expected value of bonds for the SDF originating Universe has been set to 0 to pass tests, as the OBMol created from the SDF has 0 bonds recorded.
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