Opened 5 weeks ago
Closed 5 weeks ago
#19049 closed defect (fixed)
AlphaFold error plot tool does not suggest PAE file
| Reported by: | Owned by: | Tom Goddard | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Structure Prediction | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: macOS-15.6.1-arm64-arm-64bit
ChimeraX Version: 1.11.dev202509171705 (2025-09-17 17:05:04 UTC)
Description
Bringing up alphafold error plot tool does not suggest any PAE file to open unless I choose from the menu PAE from file even though it starts with that menu choice chosen.
Log:
UCSF ChimeraX version: 1.11.dev202509171705 (2025-09-17)
© 2016-2025 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_3/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_0.cif
> format mmcif logInfo false
> boltz predict protein #1 dna #1 name mg_249_dna recycles 10 seed 1 samples 5
Running Boltz prediction of protein with 497 residues, 2 nucleic acid
sequences with 24 residues on gpu
Using cached multiple sequence alignment
/Users/goddard/Downloads/ChimeraX/BoltzMSA/mg_249_dna
Confidence score 0.74, pTM 0.88, ipTM 0.98, pLDDT 0.68
Confidence score 0.71, pTM 0.61, ipTM 0.95, pLDDT 0.65
Confidence score 0.71, pTM 0.69, ipTM 0.95, pLDDT 0.65
Confidence score 0.71, pTM 0.44, ipTM 0.92, pLDDT 0.65
Confidence score 0.69, pTM 0.75, ipTM 0.93, pLDDT 0.63
Boltz prediction completed in 673 seconds (start boltz 6 sec, sequence search
0 sec, load weights 11 sec, structure inference 655 sec)
Please cite Boltz-1 Democratizing Biomolecular Interaction Modeling. BioRxiv
https://doi.org/10.1101/2024.11.19.624167 if you use these predictions.
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_0.cif
> logInfo false
Matchmaker mg_249_dna_model_0.cif, chain A (#1) with mg_249_dna_model_0.cif,
chain A (#2), sequence alignment score = 2492
RMSD between 56 pruned atom pairs is 1.282 angstroms; (across all 497 pairs:
30.877)
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_1.cif
> logInfo false
Matchmaker mg_249_dna_model_0.cif, chain A (#1) with mg_249_dna_model_1.cif,
chain A (#3), sequence alignment score = 2411.6
RMSD between 94 pruned atom pairs is 0.878 angstroms; (across all 497 pairs:
39.657)
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_2.cif
> logInfo false
Matchmaker mg_249_dna_model_0.cif, chain A (#1) with mg_249_dna_model_2.cif,
chain A (#4), sequence alignment score = 2444
RMSD between 179 pruned atom pairs is 1.062 angstroms; (across all 497 pairs:
23.184)
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_3.cif
> logInfo false
Matchmaker mg_249_dna_model_0.cif, chain A (#1) with mg_249_dna_model_3.cif,
chain A (#5), sequence alignment score = 2415.8
RMSD between 86 pruned atom pairs is 0.389 angstroms; (across all 497 pairs:
28.315)
> open
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_4.cif
> logInfo false
Matchmaker mg_249_dna_model_0.cif, chain A (#1) with mg_249_dna_model_4.cif,
chain A (#6), sequence alignment score = 2434.4
RMSD between 166 pruned atom pairs is 0.796 angstroms; (across all 497 pairs:
36.986)
> hide #1 models
> hide #6 models
> hide #5 models
> hide #4 models
> hide #3 models
> ui tool show "AlphaFold Error Plot"
> alphafold pae #2 file
> /Users/goddard/Desktop/boltz/boltz_mg_249_dna_6/boltz_results_mg_249_dna/predictions/mg_249_dna/pae_mg_249_dna_model_0.npz
> alphafold contacts #2/A toAtoms #2/B,C distance 5
Found 92 residue or atom pairs within distance 5
> alphafold contacts #2/A toAtoms #2/B,C distance 8
Found 234 residue or atom pairs within distance 8
> ui tool show "AlphaFold Error Plot"
OpenGL version: 4.1 Metal - 89.4
OpenGL renderer: Apple M2 Ultra
OpenGL vendor: Apple
Python: 3.11.9
Locale: en_US.UTF-8
Qt version: PyQt6 6.9.1, Qt 6.9.0
Qt runtime version: 6.9.2
Qt platform: cocoa
Hardware:
Hardware Overview:
Model Name: Mac Studio
Model Identifier: Mac14,14
Model Number: Z1800003VLL/A
Chip: Apple M2 Ultra
Total Number of Cores: 24 (16 performance and 8 efficiency)
Memory: 64 GB
System Firmware Version: 11881.140.96
OS Loader Version: 11881.140.96
Software:
System Software Overview:
System Version: macOS 15.6.1 (24G90)
Kernel Version: Darwin 24.6.0
Time since boot: 47 days, 28 minutes
Graphics/Displays:
Apple M2 Ultra:
Chipset Model: Apple M2 Ultra
Type: GPU
Bus: Built-In
Total Number of Cores: 60
Vendor: Apple (0x106b)
Metal Support: Metal 3
Displays:
PHL 278B1:
Resolution: 3840 x 2160 (2160p/4K UHD 1 - Ultra High Definition)
UI Looks like: 1920 x 1080 @ 60.00Hz
Main Display: Yes
Mirror: Off
Online: Yes
Rotation: Supported
Installed Packages:
alabaster: 1.0.0
appdirs: 1.4.4
appnope: 0.1.4
asttokens: 3.0.0
babel: 2.17.0
beautifulsoup4: 4.13.5
blockdiag: 3.0.0
blosc2: 3.8.0
build: 1.3.0
certifi: 2025.8.3
cftime: 1.6.4.post1
charset-normalizer: 3.4.3
ChimeraX-AddCharge: 1.5.20
ChimeraX-AddH: 2.2.7
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.6.1
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 3.0.2
ChimeraX-AlphaFold: 1.0.1
ChimeraX-AltlocExplorer: 1.1.2
ChimeraX-AmberInfo: 1.0
ChimeraX-Aniso: 1.3.2
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.60.17
ChimeraX-AtomicLibrary: 14.2
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: 1.1
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.2
ChimeraX-BuildStructure: 2.13.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.6.0
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-clix: 0.2.4
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.dev202509171705
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: 2.5.3
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: 1.7.1
ChimeraX-Label: 1.2
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.2.1
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.2
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: 2.2.2
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.17.1
ChimeraX-MedicalToolbar: 1.1
ChimeraX-Meeting: 1.0.1
ChimeraX-Minimize: 1.2
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.16
ChimeraX-MMTF: 2.2
ChimeraX-ModelArchive: 1.0
ChimeraX-Modeller: 1.5.22
ChimeraX-ModelPanel: 1.6
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: 1.15.1
ChimeraX-OrthoPick: 1.0.1
ChimeraX-PDB: 2.7.11
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.5
ChimeraX-PDBMatrices: 1.0
ChimeraX-PhenixUI: 1.3.9
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1.3
ChimeraX-ProfileGrids: 1.3.1
ChimeraX-PubChem: 2.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.6.5
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: 1.5.2
ChimeraX-Scenes: 0.2.1
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: 2.17.2
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: 1.48.2
ChimeraX-Umap: 1.0
ChimeraX-uniprot: 2.3.1
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDock: 1.4
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: 0.2.3
contourpy: 1.3.3
coverage: 7.10.6
cxservices: 1.2.3
cycler: 0.12.1
Cython: 3.1.3
debugpy: 1.8.17
decorator: 5.2.1
docutils: 0.21.2
executing: 2.2.1
filelock: 3.19.1
fonttools: 4.60.0
funcparserlib: 2.0.0a0
glfw: 2.10.0
grako: 3.16.5
h5py: 3.14.0
html2text: 2025.4.15
idna: 3.10
ihm: 2.2
imagecodecs: 2024.6.1
imagesize: 1.4.1
iniconfig: 2.1.0
ipykernel: 6.30.1
ipython: 9.5.0
ipython_pygments_lexers: 1.1.1
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jedi: 0.19.2
Jinja2: 3.1.6
joblib: 1.5.0
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line_profiler: 5.0.0
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packaging: 25.0
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parso: 0.8.5
pep517: 0.13.1
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pillow: 11.3.0
pip: 25.2
pkginfo: 1.12.1.2
platformdirs: 4.4.0
plotly: 6.3.1
pluggy: 1.6.0
prompt_toolkit: 3.0.52
psutil: 7.0.0
ptyprocess: 0.7.0
pure_eval: 0.2.3
py-cpuinfo: 9.0.0
pybind11: 3.0.1
pycollada: 0.8
pydicom: 2.4.4
Pygments: 2.18.0
pyKVFinder: 0.8.3
pynmrstar: 3.3.6
pynndescent: 0.5.13
pynrrd: 1.0.0
PyOpenGL: 3.1.10
PyOpenGL-accelerate: 3.1.10
pyopenxr: 1.1.4501
pyparsing: 3.2.4
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PyQt6: 6.9.1
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PyQt6-WebEngine-Qt6: 6.9.2
PyQt6_sip: 13.10.2
pytest: 8.4.2
pytest-cov: 7.0.0
python-dateutil: 2.9.0.post0
pytz: 2025.2
pyzmq: 27.1.0
qtconsole: 5.7.0
QtPy: 2.4.3
qtshim: 1.2
RandomWords: 0.4.0
requests: 2.32.4
roman-numerals-py: 3.1.0
scikit-learn: 1.6.1
scipy: 1.14.0
Send2Trash: 1.8.3
SEQCROW: 1.9.2
setuptools: 80.9.0
sfftk-rw: 0.8.1
six: 1.17.0
snowballstemmer: 3.0.1
sortedcontainers: 2.4.0
soupsieve: 2.8
Sphinx: 8.2.3
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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: 0.7.6
tables: 3.10.2
tcia_utils: 1.5.1
threadpoolctl: 3.6.0
tifffile: 2025.3.13
tinyarray: 1.2.5
tomlkit: 0.13.3
tornado: 6.5.2
tqdm: 4.67.1
traitlets: 5.14.3
typing_extensions: 4.15.0
tzdata: 2025.2
umap-learn: 0.5.7
urllib3: 2.5.0
wcwidth: 0.2.13
webcolors: 24.11.1
wheel: 0.45.1
wheel-filename: 1.4.2
widgetsnbextension: 4.0.14
Change History (3)
comment:1 by , 5 weeks ago
| Component: | Unassigned → Structure Prediction |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → AlphaFold error plot tool does not suggest PAE file |
comment:2 by , 5 weeks ago
comment:3 by , 5 weeks ago
| Resolution: | → fixed |
|---|---|
| Status: | assigned → closed |
Fixed.
The code was only showing the file suggestion if it recognizes the structure as an AlphaFold prediction. It doesn't know how to recognize a Boltz predicted structure. In fact the mmCIF for a Boltz prediction does not contain any mention of Boltz. I changed the error plot gui so even if it does not recognize the structure as a prediction it tries to find a PAE file in the same directory.
Note:
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Seems to happen only when opening multiple predictions from same directory.