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Add residue index awareness to SerialAtomLabeller #40
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enhancementNew feature or requestNew feature or requesthelp wantedExtra attention is neededExtra attention is neededplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)priority:mediumModerate urgency, issue has major impacts on some but not most parts of the codebaseModerate urgency, issue has major impacts on some but not most parts of the codebase
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enhancementNew feature or requestNew feature or requesthelp wantedExtra attention is neededExtra attention is neededplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)priority:mediumModerate urgency, issue has major impacts on some but not most parts of the codebaseModerate urgency, issue has major impacts on some but not most parts of the codebase
The current default implementation of SerialAtomLabeller assigns the "atom name" field (as defined in the PDB specification for each atom as its element symbol followed by a 0-padded int assigned from a running tally for each element. This guarantees unique atom names* (up to the 4 characters the PDB format permit for the name) and is suitable enough for temporary structure builds of polymers before exporting to a more robust format, e.g. SDF.
However, it has been pointed out and requested that PDB atom labelling support consistent atom names across residues (when that division of atoms makes sense), as is often used in proteins. This issue is mostly to keep a tab on this request should it be implemented in the future. In particular, this refactor would require: