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Wrong bonding between residues surrounding missing ones #137

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avirshup opened this issue Feb 28, 2017 · 1 comment
Open

Wrong bonding between residues surrounding missing ones #137

avirshup opened this issue Feb 28, 2017 · 1 comment
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@avirshup
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avirshup commented Feb 28, 2017

This is a residue that appears right before several missing residues:

mol = mdt.from_pdb('3p3k')
res = mol.residues[46]

MDT currently shows a bond between this and the next available residue, which is clearly wrong:

>>> res.bonded_residues
[<Residue HIS71 (index 47, chain A) in Molecule: 3p3k>,
 <Residue ILE46 (index 45, chain A) in Molecule: 3p3k>]
>>> res.distance(res.next_residue)
3.88332344777 ang

Also res.next_residue returns '<Residue HIS71 (index 47, chain A) in Molecule: 3p3k>', but should raise something along the lines of StopIteration, or maybe MissingResidue or maybe PrematureTerminus

I suppose it could also just return a MissingResidue object or something

@avirshup avirshup added the bug label Feb 28, 2017
@avirshup avirshup changed the title residue iterators should raise Excpetions for missing residues Wrong bonding between residues surrounding missing ones Feb 28, 2017
@avirshup
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avirshup commented Mar 6, 2017

It would appear that a distance-based cutoff for bonds would work well, even when just looking at alpha-carbon distances.
image

Obviously C-N bond lengths would work fine too, but it gets tricky when they are missing

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