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anti footgun: Check for H on SmallMoleculeComponent #166

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richardjgowers opened this issue Apr 5, 2023 · 0 comments · Fixed by #180
Closed

anti footgun: Check for H on SmallMoleculeComponent #166

richardjgowers opened this issue Apr 5, 2023 · 0 comments · Fixed by #180

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@richardjgowers
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can probably (at least) issue a warning about missing Hs on an input RDKit molecule?
richardjgowers added a commit that referenced this issue Apr 18, 2023
@richardjgowers
fixes issue #166
40a9976 
SmallMoleculeComponent and ProteinComponent both raise a warning if a molecule without hydrogens is loaded.
@richardjgowers richardjgowers linked a pull request Apr 18, 2023 that will close this issue
Issue 166 167 footguns #180
Merged
richardjgowers added a commit that referenced this issue Apr 18, 2023
@richardjgowers
fixes issue #166
6fcc2fb 
SmallMoleculeComponent and ProteinComponent both raise a warning if a molecule without hydrogens is loaded.
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Issue 166 167 footguns OpenFreeEnergy/gufe
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@richardjgowers