OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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nontetrahedral SmallMoleculeComponent #202

Closed richardjgowers closed 1 year ago

richardjgowers commented 1 year ago

fixes issue #201

make importing non-tetrahedral stereo optional

this will mean that SMC that contain non-tetrahedral stereochemistry cannot be reloaded in an old rdkit version

this is seen as unlikely and less annoying than imposing a pin on the rdkit version

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (b9f76f3) 99.09% compared to head (b6eeafb) 99.09%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #202 +/- ## ======================================= Coverage 99.09% 99.09% ======================================= Files 36 36 Lines 1760 1762 +2 ======================================= + Hits 1744 1746 +2 Misses 16 16 ``` | [Impacted Files](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/202?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [gufe/components/smallmoleculecomponent.py](https://app.codecov.io/gh/OpenFreeEnergy/gufe/pull/202?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-Z3VmZS9jb21wb25lbnRzL3NtYWxsbW9sZWN1bGVjb21wb25lbnQucHk=) | `99.02% <100.00%> (+0.01%)` | :arrow_up: |

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