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Attempt a connectivity-based match if a residue fails to match on atom names #66

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Yoshanuikabundi opened this issue Feb 18, 2025 · 0 comments · May be fixed by #69
Open

Attempt a connectivity-based match if a residue fails to match on atom names #66

Yoshanuikabundi opened this issue Feb 18, 2025 · 0 comments · May be fixed by #69
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@Yoshanuikabundi
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It is often easier to specify CONECT records for a custom amino acid than it is to get all the atom names right. The information needed to match on CONECT records is present in a ResidueDefinition. So it should be simple to match residue definitions against connectivity when atom names do not produce a match (before filtering on linkages). This would seamlessly improve the user experience of trying to prepare a custom residue, as when they have CONECT records they would not need to synchronize the atom names between the PDB and residue database, without changing the API at all. Users could choose whether to prepare the PDB file to match on atom names or connectivity.

@Yoshanuikabundi Yoshanuikabundi linked a pull request Feb 19, 2025 that will close this issue
@Yoshanuikabundi Yoshanuikabundi added feature New feature or request and removed feature New feature or request labels Feb 25, 2025
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