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Handle edge case in utils.py #205

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amorehead
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  • Handles an edge case in utils.py that would normally lead to an RDKit-caused segmentation fault upon calling SplitMolByPDBResidues(mol) on certain molecule (single-fragment) inputs.

@exs-cbouy
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Hi @amorehead and thanks for opening a PR, it's really appreciated 🙌

Regarding the issue, I've only encountered the segmentation fault when the input mol was missing residue information for SplitMolByPDBResidues to function correctly.
There's already the prolif.Molecule.from_rdkit method to wrap around this problem by adding dummy residue info, is that enough to fix your problem?

@amorehead
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Hi, @exs-cbouy. Thanks for pointing out that this issue can be avoided by using prolif.Molecule.from_rdkit! In which case, I think we can close this issue, as that resolves the root concern on my end.

@amorehead amorehead closed this May 24, 2024
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