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Uncaught exception error

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sgu0752:
Hi xiangjun,

I use v1.9.4-2019jul08 of 3DNA-DSSR to analyze PDB structures, and I encountered an error looking at a relatively recent NMR structure 6jwe.


--- Code: ---x3dna-dssr --more --loop=with-stems --json -i=6jwe.pdb -o=6jwe.json
Processing file ‘6jwe.pdb’
  total number of nucleotides: 20
  total number of base pairs: 18
Uncaught exception ‘Assertion failed’ raised at [fncs_hbond.c:826]
aborting...
--- End code ---

Thanks in advance!

xiangjun:
Hi,

The DSSR version you used is v1.9.4-2019jul08. The latest DSSR version is v2.3.2-2021jun29, which works as expected for PDB entry 6jwe, as shown below:


--- Code: ---x3dna-dssr --more --loop=with-stems --json -i=6jwe.pdb -o=6jwe.json

Processing file '6jwe.pdb'
    total number of nucleotides: 20
    total number of base pairs: 18
    total number of helices: 2
    total number of multiplets: 4
    total number of atom-base capping interactions: 2
    total number of splayed-apart dinucleotides: 2
    total number of non-loop single-stranded segments: 1
    total number of G-tetrads: 3
    total number of G4-helices: 1
    total number of G4-stems: 1
--- End code ---

So please update your DSSR to the latest version (available exclusively from Columbia Technology Ventures).

Best regards,

Xiang-Jun

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Created and maintained by Dr. Xiang-Jun Lu [律祥俊] (xiangjun@x3dna.org)
The Bussemaker Laboratory at the Department of Biological Sciences, Columbia University.