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Disambiguate multiple matches with connectivity and formal charge #67

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Yoshanuikabundi opened this issue Feb 18, 2025 · 0 comments
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@Yoshanuikabundi
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At present, a residue definition is matched to a residue in a PDB file by atom names, and then once the entire PDB file is loaded a check is made for any stray CONECT records. If there are multiple atom name based matches to a residue, we should use CONECT records and formal charges to help disambiguate them. However, if this filters out all residues, it should be ignored so that incorrect formal charges do not prevent a PDB file from being loaded.

@Yoshanuikabundi Yoshanuikabundi added feature New feature or request and removed feature New feature or request labels Feb 25, 2025
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