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Fix issue #1794, UFF atom typing for deuterium #2114

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Merged
merged 1 commit into from
Jan 10, 2020
Merged

Fix issue #1794, UFF atom typing for deuterium #2114

merged 1 commit into from
Jan 10, 2020

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ghutchis
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@ghutchis ghutchis commented Jan 8, 2020

  • data/UFF.prm: Add line for atom type 'D'.
  • src/forcefields/forcefielduff.cpp: Add checks to prevent segfaults.
  • test/regressiontest.cpp: Add test case.

@timvdm
Fix issue openbabel#1794, UFF atom typing for deuterium
083cff8 
- data/UFF.prm: Add line for atom type 'D'.
- src/forcefields/forcefielduff.cpp: Add checks to prevent segfaults.
- test/regressiontest.cpp: Add test case.
@ghutchis ghutchis requested a review from baoilleach January 8, 2020 03:34
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ghutchis commented Jan 8, 2020

Thanks to @timvdm for the fix - just created the pull request.

@baoilleach baoilleach mentioned this pull request Jan 9, 2020
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@baoilleach baoilleach merged commit 66027f0 into openbabel:master Jan 10, 2020
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@ghutchis @baoilleach @timvdm