Only consider standard residues in consecutive CA filter#576
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bcm49 wants to merge 1 commit intojwohlwend:mainfrom
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Only consider standard residues in consecutive CA filter#576bcm49 wants to merge 1 commit intojwohlwend:mainfrom
bcm49 wants to merge 1 commit intojwohlwend:mainfrom
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The consecutive CA filter marks a protein chain as invalid if it has two consecutive residues that are too far apart. I recently found a CIF file where a few zinc and calcium ions were included in the protein chain. Since the ions are far apart, this chain would previously have been marked invalid by the filter. After this small change, the ions are ignored by the filter and the protein chain is marked as valid during processing.
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…hlwend#576) Non-standard residues (e.g. Zn, Ca ions) embedded in protein chains caused the CA distance filter to see huge gaps and reject the chain. Filter now only considers standard residues. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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We applied this fix in boltz-community, a community-maintained fork with 20+ upstream bug fixes, broader hardware compatibility (MPS, ROCm), expanded test coverage, and CI. Thanks for the contribution! |
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The consecutive CA filter marks a protein chain as invalid if it has two consecutive residues that are too far apart. I have CIF files where a few zinc and calcium ions are included in the protein chain. Since the ions are far apart, this chain would previously have been marked invalid by the filter. After this small change, the ions are ignored by the filter and the protein chain is marked as valid during processing.