Always write intra-residue bonds if available#804
Merged
padix-key merged 4 commits intobiotite-dev:mainfrom May 20, 2025
Merged
Always write intra-residue bonds if available#804padix-key merged 4 commits intobiotite-dev:mainfrom
padix-key merged 4 commits intobiotite-dev:mainfrom
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CodSpeed Performance ReportMerging #804 will degrade performances by 15.97%Comparing Summary
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The performance decreased in some benchmarks as the newly downloaded PDBx files have more categories than before. |
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With the addition of NextGen PDBx files the
include_bondsparameter was previously added topdbx.set_structure(). This option had the advantage that both the 'classical' PDBx file (withoutchem_comp_bondcategory) and 'next-gen' PDBx file (withchem_comp_bondcategory) could be written.However, in the meantime the 'next-gen' files have become the new standard files in the PDB, i.e. downloaded PDBx files always contain the
chem_comp_bondcategory. Hence, this parameter does not make sense anymore and in my opinion rather leads to confusion: thestruct_conncategory (inter-residue bonds) is always written, if bonds are available, but thechem_comp_bondcategory (intra-residue bonds) is only written ifinclude_bonds=True.In consequence, this PR deprecates the
include_bondsparameter inpdbx.set_structure(). It does not have an effect anymore, andchem_comp_bondis always written ifAtomArray.bondsis available.