Chain and numbering letter codes for SingleIrregularity class.#1
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janikkokot merged 1 commit intoliedllab:mainfrom Feb 8, 2023
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… As residue ids are not unique in a structure, the previous behaviour lead to a bug when selecting residues in pymol where irregularities would be selected in all chains with the residue id present.
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Added chain id to SingleIrregularity class. As residue ids are not unique in a structure, the previous behaviour lead to a bug when selecting residues in pymol. For each irregularity all atoms in all chains with the residue id present would be selected, instead of just those in the chain with the irregularity present.
It's also useful to be able to know which chain or chains a clash or amide bond belongs to.
Also added the letter code in the resid to the SingleIrregulatrity class so that the correct residue is selected in numbering schemes like Chothia or imgt.