added check to replace non-element atom labels #93
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ladinesa
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Feb 8, 2024
ladinesa
reviewed
Feb 8, 2024
ladinesa
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Feb 8, 2024
This was referenced Feb 9, 2024
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@ladinesa added some hacky checks to ensure that atom labels which do not correspond to chemical elements are replaced by
Xto prevent issues in the normalizers. We discussed this in our Area C meeting today, and plan to implement more rigorous support for non-atomic systems within the new schema. Also, this should be checked in the system normalizer. But for now we enforce it in the parsers. I put a TODO there to move this check to the normalizer in the new schema.Please give my code a check 🙏