Opened 5 months ago

Last modified 5 months ago

#17922 assigned defect

Q-score outputFile option gave traceback

Reported by: Elaine Meng Owned by: Tristan Croll
Priority: normal Milestone:
Component: Third Party Version:
Keywords: Cc: Tom Goddard, Eric Pettersen
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-15.5-arm64-arm-64bit
ChimeraX Version: 1.11.dev202506032146 (2025-06-03 21:46:01 UTC)
Description
qscore #2 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100 maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false outputFile ~/Desktop/q_score.txt
used the above command on the attached data

Log:
> open /Users/meng/Desktop/startup.cxc

> alias reset view orient; view initial

> alias start tool show $1

> alias whereprefs info path user unversioned config

> alias captut open help:user/tutorials/binding-sites.html#cap-example

> alias previewts toolshed url https://cxtoolshed-
> preview.rbvi.ucsf.edu;toolshed reload available

> alias normalts toolshed url https://cxtoolshed.rbvi.ucsf.edu;toolshed reload
> available

> alias btut open
> https://www.cgl.ucsf.edu/home/meng/chimerax/vdocs/user/tutorials/binding-
> sites.html; ui dockable false "Help Viewer"

> alias stut open https://www.rbvi.ucsf.edu/chimerax/data/conservation-
> coloring/conservation-coloring.html; ui dockable false "Help Viewer"

> alias ltut open https://www.rbvi.ucsf.edu/chimerax/data/loop-modeling/loop-
> modeling.html; ui dockable false "Help Viewer"

> alias mtut open https://www.rbvi.ucsf.edu/chimerax/data/mole-channel/mole-
> channel.html; ui dockable false "Help Viewer"; windowsize 600 800

executed startup.cxc  
UCSF ChimeraX version: 1.11.dev202506032146 (2025-06-03)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> toolshed show

Downloading bundle ChimeraX_QScore-1.2-cp311-cp311-macosx_10_13_universal2.whl  
Installed ChimeraX-QScore (1.2)  

> help qscore

> open /Users/meng/Desktop/*filt90* format fasta

Summary of feedback from opening /Users/meng/Desktop/redoxin-filt90.fasta  
---  
notes | Alignment identifier is redoxin-filt90.fasta  
Showing conservation header ("seq_conservation" residue attribute) for
alignment redoxin-filt90.fasta  
  
Opened 1032 sequences from redoxin-filt90.fasta  

> open 4427*

Summary of feedback from opening 4427_6i7o_AY_fitted.cif  
---  
warnings | Invalid residue range for struct_conf "HELX7": residue in non-polymer entity "19", on line 29046  
Atom OP1 has no neighbors to form bonds with according to residue template for
C /BQ1:824  
Atom O2' has no neighbors to form bonds with according to residue template for
U /BQ1:825  
Atom O3' has no neighbors to form bonds with according to residue template for
A /BQ1:837  
Atom O2' has no neighbors to form bonds with according to residue template for
A /BQ1:837  
Atom C2 has no neighbors to form bonds with according to residue template for
A /BQ1:837  
Atom OP2 has no neighbors to form bonds with according to residue template for
U /BQ1:850  
Atom O2' has no neighbors to form bonds with according to residue template for
U /BQ1:1533  
Atom C1' has no neighbors to form bonds with according to residue template for
U /BQ1:1533  
Atom N7 has no neighbors to form bonds with according to residue template for
G /BQ1:1640  
Atom O2' has no neighbors to form bonds with according to residue template for
G /BQ1:1646  
Atom OP2 has no neighbors to form bonds with according to residue template for
A /BQ1:1647  
Atom O5' has no neighbors to form bonds with according to residue template for
A /BQ1:1647  
Atom OP2 has no neighbors to form bonds with according to residue template for
U /BQ1:1659  
Atom OP1 has no neighbors to form bonds with according to residue template for
A /BQ1:1704  
Atom O4' has no neighbors to form bonds with according to residue template for
A /BQ1:1810  
Atom N2 has no neighbors to form bonds with according to residue template for
G /BQ1:1948  
Atom C5' has no neighbors to form bonds with according to residue template for
G /BQ1:1952  
Atom O2' has no neighbors to form bonds with according to residue template for
U /BQ1:2175  
Atom O2 has no neighbors to form bonds with according to residue template for
U /BQ1:2175  
Atom C8 has no neighbors to form bonds with according to residue template for
A /BQ1:2535  
Atom O5' has no neighbors to form bonds with according to residue template for
A /BQ1:2562  
Atom N3 has no neighbors to form bonds with according to residue template for
A /BQ1:2562  
Atom O3' has no neighbors to form bonds with according to residue template for
G /BQ1:2563  
Atom O2' has no neighbors to form bonds with according to residue template for
G /BQ1:2563  
Atom N has no neighbors to form bonds with according to residue template for
LYS /AW1:28  
Atom NH2 has no neighbors to form bonds with according to residue template for
ARG /AW1:128  
Atom O has no neighbors to form bonds with according to residue template for
ARG /AW1:149  
Atom N has no neighbors to form bonds with according to residue template for
ASP /AW1:176  
Atom OE1 has no neighbors to form bonds with according to residue template for
GLN /AW1:250  
Atom N has no neighbors to form bonds with according to residue template for
LYS /AW1:251  
Atom NZ has no neighbors to form bonds with according to residue template for
LYS /AA1:32  
Atom N has no neighbors to form bonds with according to residue template for
VAL /AA1:40  
Atom OP2 has no neighbors to form bonds with according to residue template for
U /21:632  
Atom O3' has no neighbors to form bonds with according to residue template for
U /21:805  
Atom O2' has no neighbors to form bonds with according to residue template for
U /21:805  
Atom O3' has no neighbors to form bonds with according to residue template for
A /21:811  
Atom O2' has no neighbors to form bonds with according to residue template for
A /21:811  
Atom O2' has no neighbors to form bonds with according to residue template for
U /21:864  
Atom OP2 has no neighbors to form bonds with according to residue template for
G /21:957  
Atom C8 has no neighbors to form bonds with according to residue template for
A /21:1020  
Atom O2' has no neighbors to form bonds with according to residue template for
G /21:1035  
Atom C5' has no neighbors to form bonds with according to residue template for
G /21:1048  
Atom O3' has no neighbors to form bonds with according to residue template for
G /21:1101  
Atom OP1 has no neighbors to form bonds with according to residue template for
G /21:1788  
Atom O3' has no neighbors to form bonds with according to residue template for
G /21:1788  
Atom CD2 has no neighbors to form bonds with according to residue template for
HIS /Q1:160  
Atom O has no neighbors to form bonds with according to residue template for
LEU /Q1:184  
Atom CG1 has no neighbors to form bonds with according to residue template for
ILE /Q1:193  
Atom CG2 has no neighbors to form bonds with according to residue template for
ILE /Q1:193  
Atom O has no neighbors to form bonds with according to residue template for
ALA /Q1:200  
Atom CB has no neighbors to form bonds with according to residue template for
ALA /Q1:200  
Atom O has no neighbors to form bonds with according to residue template for
LYS /Q1:216  
Atom OE1 has no neighbors to form bonds with according to residue template for
GLU /U1:33  
Atom OE2 has no neighbors to form bonds with according to residue template for
GLU /U1:33  
Atom CG has no neighbors to form bonds with according to residue template for
ARG /U1:114  
Atom O has no neighbors to form bonds with according to residue template for
THR /X1:6  
Atom N has no neighbors to form bonds with according to residue template for
ILE /X1:122  
Atom NH1 has no neighbors to form bonds with according to residue template for
ARG /Z1:127  
Atom N has no neighbors to form bonds with according to residue template for
LYS /Z1:128  
Atom O has no neighbors to form bonds with according to residue template for
LYS /Z1:128  
Atom N has no neighbors to form bonds with according to residue template for
VAL /b1:6  
Atom N has no neighbors to form bonds with according to residue template for
VAL /b1:33  
Atom OD1 has no neighbors to form bonds with according to residue template for
ASP /b1:54  
Atom OD2 has no neighbors to form bonds with according to residue template for
ASP /b1:54  
Atom OD1 has no neighbors to form bonds with according to residue template for
ASP /b1:55  
Atom CD1 has no neighbors to form bonds with according to residue template for
LEU /f1:21  
Atom CD2 has no neighbors to form bonds with according to residue template for
LEU /f1:21  
Atom CD1 has no neighbors to form bonds with according to residue template for
TYR /f1:31  
Atom O has no neighbors to form bonds with according to residue template for
ILE /BF1:96  
Atom CG2 has no neighbors to form bonds with according to residue template for
ILE /BF1:96  
Atom N has no neighbors to form bonds with according to residue template for
ARG /BF1:162  
Atom C has no neighbors to form bonds with according to residue template for
ARG /BF1:162  
Atom N has no neighbors to form bonds with according to residue template for
LYS /AN1:60  
Atom CE has no neighbors to form bonds with according to residue template for
LYS /AN1:111  
Atom N has no neighbors to form bonds with according to residue template for
SER /BN1:55  
Atom O has no neighbors to form bonds with according to residue template for
SER /BN1:55  
Atom OP1 has no neighbors to form bonds with according to residue template for
C /2b1:644  
Atom O4' has no neighbors to form bonds with according to residue template for
G /2b1:647  
Atom OP1 has no neighbors to form bonds with according to residue template for
C /2b1:691  
Atom O2 has no neighbors to form bonds with according to residue template for
C /2b1:691  
Atom O2' has no neighbors to form bonds with according to residue template for
C /2b1:692  
Atom OE2 has no neighbors to form bonds with according to residue template for
GLU /Wb1:64  
Atom CD1 has no neighbors to form bonds with according to residue template for
LEU /Wb1:70  
Atom CD2 has no neighbors to form bonds with according to residue template for
LEU /Wb1:70  
  
Opened 4427_6i7o_AY.mrc as #1, grid size 80,80,80, pixel 1, shown at level
0.0854, step 1, values float32  
Chain information for 4427_6i7o_AY_fitted.cif #2  
---  
Chain | Description  
21 2b1 | No description available  
AA1 | No description available  
AN1 | No description available  
AT1 | No description available  
AW1 | No description available  
AY1 | No description available  
BF1 | No description available  
BN1 | No description available  
BQ1 | No description available  
Q1 | No description available  
U1 | No description available  
Wb1 | No description available  
X1 | No description available  
Y1 | No description available  
Z1 | No description available  
b1 | No description available  
e1 | No description available  
f1 | No description available  
  

> qscore #2 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false outputFile
> ~/Desktop/q_score.txt

WARNING: the following residues in #2 have atoms outside the bounds of volume
#1 and will be excluded from the Q-score calculation:  
/21:624-625,629-632,638-808,811-812,814-859,864,876,886-923,929-937,944,956,969,972-973,976-985,989-1016,1019-1032,1035,1047-1789/2b1:647,650-652,655,680,684-714/AA1:32-33,39-40/AN1:54,58,60-61,64,67,99-101,111,115-116/AT1:28-31/AW1:19-20,26-30,69,72,74,91-93,107,109,115-126,128,134-135,137-150,152-164,174-191,193-251/BF1:96,129,131-137,161-162/BN1:15,19,38-39,55-56,59-62,71/BQ1:824-825,837-845,847-1590,1592-1635,1640-1650,1658-1662,1664-1704,1722,1737-1738,1741-1784,1789-1794,1796,1799-1801,1809-1950,1952,2095,2097-2175,2177-2178,2180-2549,2558-2564/Q1:121-122,128,130-135,139-157,160-161,164,184-204,214-215,218/U1-V1/Wb1:64,66-70/X1:4-6,74,76-116,122-144/Y1:11,18/Z1:122,127-128/b1:3,5-29,31,33-54,59-77,125-126/e1:15,19-22/f1:28-31,72,80  

Traceback (most recent call last):  
File
"/Users/meng/Desktop/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/cmd_line/tool.py", line 322, in execute  
cmd.run(cmd_text)  
File
"/Users/meng/Desktop/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/cli.py", line 3219, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "/Users/meng/Library/Application Support/ChimeraX/1.11/lib/python/site-
packages/chimerax/qscore/cmd.py", line 40, in qscore  
residue_map, (query_atoms, atom_scores) = q_score(residues, to_volume,
ref_sigma=reference_gaussian_sigma,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "/Users/meng/Library/Application Support/ChimeraX/1.11/lib/python/site-
packages/chimerax/qscore/qscore.py", line 256, in q_score  
report_results(residue_scores, query_atoms, q_scores, oob_residues,
log=log_details, filename=output_file)  
File "/Users/meng/Library/Application Support/ChimeraX/1.11/lib/python/site-
packages/chimerax/qscore/qscore.py", line 287, in report_results  
qavg, qworst = scores  
^^^^^^^^^^^^  
TypeError: cannot unpack non-iterable NoneType object  
  
TypeError: cannot unpack non-iterable NoneType object  
  
File "/Users/meng/Library/Application Support/ChimeraX/1.11/lib/python/site-
packages/chimerax/qscore/qscore.py", line 287, in report_results  
qavg, qworst = scores  
^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  




OpenGL version: 4.1 Metal - 89.4
OpenGL renderer: Apple M1 Pro
OpenGL vendor: Apple

Python: 3.11.4
Locale: en_US.UTF-8
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Pro
      Model Identifier: MacBookPro18,1
      Model Number: MK1F3LL/A
      Chip: Apple M1 Pro
      Total Number of Cores: 10 (8 performance and 2 efficiency)
      Memory: 16 GB
      System Firmware Version: 11881.121.1
      OS Loader Version: 11881.121.1

Software:

    System Software Overview:

      System Version: macOS 15.5 (24F74)
      Kernel Version: Darwin 24.5.0
      Time since boot: 5 hours, 16 minutes

Graphics/Displays:

    Apple M1 Pro:

      Chipset Model: Apple M1 Pro
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 16
      Vendor: Apple (0x106b)
      Metal Support: Metal 3
      Displays:
        Color LCD:
          Display Type: Built-in Liquid Retina XDR Display
          Resolution: 3456 x 2234 Retina
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: Yes
          Connection Type: Internal


Installed Packages:
    alabaster: 1.0.0
    appdirs: 1.4.4
    appnope: 0.1.4
    asttokens: 3.0.0
    auditwheel: 6.4.0
    babel: 2.17.0
    beautifulsoup4: 4.13.3
    blockdiag: 3.0.0
    blosc2: 3.3.4
    build: 1.2.2.post1
    certifi: 2023.11.17
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.2
    ChimeraX-AddCharge: 1.5.18
    ChimeraX-AddH: 2.2.7
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.6.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.20.1
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Aniso: 1.3.1
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.60.8
    ChimeraX-AtomicLibrary: 14.1.18
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.3
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-Boltz: 1.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.2
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.5.1
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.5
    ChimeraX-ChemGroup: 2.0.2
    ChimeraX-Clashes: 2.3
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.8
    ChimeraX-CommandLine: 1.3.0
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.11.dev202506032146
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.5
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.4
    ChimeraX-Dicom: 1.2.7
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.4
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.4.1
    ChimeraX-Hbonds: 2.5.1
    ChimeraX-Help: 1.3
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.4
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.7
    ChimeraX-Label: 1.1.14
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.3
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.2.1
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.11
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.16
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.19
    ChimeraX-ModelPanel: 1.5.1
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0.1
    ChimeraX-MutationScores: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.15
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.10
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.3
    ChimeraX-ProfileGrids: 1.1.3
    ChimeraX-PubChem: 2.2
    ChimeraX-QScore: 1.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.3
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.3.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.3
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.7
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.17.1
    ChimeraX-Shape: 1.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.1
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-SimilarStructures: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.19.1
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5.2
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.2.3
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.46
    ChimeraX-Umap: 1.0
    ChimeraX-uniprot: 2.3.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.4
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.5
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.3.2
    coverage: 7.8.2
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.12
    debugpy: 1.8.14
    decorator: 5.2.1
    docutils: 0.21.2
    executing: 2.2.0
    filelock: 3.18.0
    fonttools: 4.58.1
    funcparserlib: 2.0.0a0
    glfw: 2.9.0
    grako: 3.16.5
    h5py: 3.13.0
    html2text: 2024.2.26
    idna: 3.10
    ihm: 2.2
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    iniconfig: 2.1.0
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.7
    jedi: 0.19.1
    Jinja2: 3.1.6
    joblib: 1.5.0
    jupyter_client: 8.6.3
    jupyter_core: 5.8.1
    jupyterlab_widgets: 3.0.15
    kiwisolver: 1.4.8
    line_profiler: 4.2.0
    llvmlite: 0.44.0
    lxml: 5.3.1
    lz4: 4.4.4
    MarkupSafe: 3.0.2
    matplotlib: 3.10.1
    matplotlib-inline: 0.1.7
    msgpack: 1.1.0
    narwhals: 1.39.0
    ndindex: 1.10.0
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numba: 0.61.2
    numexpr: 2.10.2
    numpy: 2.2.5
    numpy: 1.26.4
    OpenMM: 8.2.0
    openvr: 1.26.701
    packaging: 24.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pickleshare: 0.7.5
    pillow: 10.4.0
    pip: 25.0.1
    pkginfo: 1.11.1
    platformdirs: 4.3.8
    plotly: 6.0.1
    pluggy: 1.6.0
    prompt_toolkit: 3.0.51
    psutil: 7.0.0
    ptyprocess: 0.7.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.32
    Pygments: 2.18.0
    pyKVFinder: 0.8.0
    pynmrstar: 3.3.5
    pynndescent: 0.5.13
    pynrrd: 1.0.0
    PyOpenGL: 3.1.9
    PyOpenGL-accelerate: 3.1.9
    pyopenxr: 1.1.4501
    pyparsing: 3.2.3
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.8.1
    PyQt6-Qt6: 6.8.2
    PyQt6-WebEngine-commercial: 6.8.0
    PyQt6-WebEngine-Qt6: 6.8.2
    PyQt6_sip: 13.10.0
    pytest: 8.4.0
    pytest-cov: 6.1.1
    python-dateutil: 2.9.0.post0
    pytz: 2025.2
    pyzmq: 26.4.0
    qtconsole: 5.5.2
    QtPy: 2.4.3
    qtshim: 1.1
    RandomWords: 0.4.0
    requests: 2.32.3
    roman-numerals-py: 3.1.0
    scikit-learn: 1.6.1
    scipy: 1.14.0
    setuptools: 78.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 3.0.1
    sortedcontainers: 2.4.0
    soupsieve: 2.7
    Sphinx: 8.2.3
    sphinx-autodoc-typehints: 3.1.0
    sphinxcontrib-applehelp: 2.0.0
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 2.0.0
    sphinxcontrib-htmlhelp: 2.1.0
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 2.0.0
    sphinxcontrib-serializinghtml: 2.0.0
    stack-data: 0.6.3
    superqt: 0.7.1
    tables: 3.10.2
    tcia_utils: 1.5.1
    threadpoolctl: 3.6.0
    tifffile: 2025.3.13
    tinyarray: 1.2.4
    tomlkit: 0.13.2
    tornado: 6.5.1
    tqdm: 4.67.1
    traitlets: 5.14.3
    typing_extensions: 4.14.0
    tzdata: 2025.2
    umap-learn: 0.5.7
    urllib3: 2.4.0
    wcwidth: 0.2.13
    webcolors: 24.11.1
    wheel: 0.45.1
    wheel-filename: 1.4.2
    widgetsnbextension: 4.0.14
File attachment: 4427_6i7o_AY.mrc

4427_6i7o_AY.mrc

Attachments (2)

4427_6i7o_AY.mrc (2.0 MB ) - added by Elaine Meng 5 months ago.
Added by email2trac
4427_6i7o_AY_fitted.cif (1.4 MB ) - added by Elaine Meng 5 months ago.

Change History (6)

by Elaine Meng, 5 months ago

Attachment: 4427_6i7o_AY.mrc added

Added by email2trac

comment:1 by Elaine Meng, 5 months ago

Cc: Tom Goddard Eric Pettersen added
Component: UnassignedVolume Data
Owner: set to tic
Platform: all
Project: ChimeraX
Status: newassigned
Summary: ChimeraX bug report submissionQ-score outputFile option gave traceback

by Elaine Meng, 5 months ago

Attachment: 4427_6i7o_AY_fitted.cif added

comment:2 by Elaine Meng, 5 months ago

Reported today to chimerax-users by Thu Nguyen Thu Nguyen <tnguy028@…>

comment:3 by Eric Pettersen, 5 months ago

Owner: changed from tic to Tristan Croll

comment:4 by Eric Pettersen, 5 months ago

Component: Volume DataThird Party
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