Opened 12 days ago
Closed 12 days ago
#19047 closed defect (fixed)
alphafold contacts command says no PAE data open when Boltz Error Plot button used
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 Boltz gui Error Plot button shows PAE plot but then "alphafold contacts" command claims the structure does not have PAE data opened. 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_2/boltz_results_mg_249_dna/predictions/mg_249_dna/mg_249_dna_model_0.cif > format mmcif logInfo false > ui tool show Boltz > boltz predict protein /A dna /B dna /C name mg_249_dna steering true 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 0.73, pTM 0.84, ipTM 0.97, pLDDT 0.68 Confidence score 0.72, pTM 0.90, ipTM 0.97, pLDDT 0.65 Confidence score 0.71, pTM 0.77, ipTM 0.95, pLDDT 0.65 Confidence score 0.69, pTM 0.83, ipTM 0.91, pLDDT 0.63 Confidence score 0.66, pTM 0.50, ipTM 0.79, pLDDT 0.63 Boltz prediction completed in 349 seconds (start boltz 5 sec, sequence search 0 sec, load weights 10 sec, structure inference 334 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_3/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 = 2435 RMSD between 195 pruned atom pairs is 0.964 angstroms; (across all 497 pairs: 25.188) > open > /Users/goddard/Desktop/boltz/boltz_mg_249_dna_3/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 = 2466.2 RMSD between 107 pruned atom pairs is 0.991 angstroms; (across all 497 pairs: 22.326) > open > /Users/goddard/Desktop/boltz/boltz_mg_249_dna_3/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 = 2442.8 RMSD between 179 pruned atom pairs is 0.948 angstroms; (across all 497 pairs: 33.563) > open > /Users/goddard/Desktop/boltz/boltz_mg_249_dna_3/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 = 2447 RMSD between 140 pruned atom pairs is 0.985 angstroms; (across all 497 pairs: 24.748) > open > /Users/goddard/Desktop/boltz/boltz_mg_249_dna_3/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 = 2421.8 RMSD between 196 pruned atom pairs is 1.171 angstroms; (across all 497 pairs: 17.731) > hide #6 models > hide #5 models > hide #4 models > hide #3 models > hide #1 models > alphafold contacts #2/A toAtoms #2/B,C Found 27 residue or atom pairs within distance 3 > alphafold contacts #2/A toAtoms #2/B,C distance 5 Found 105 residue or atom pairs within distance 5 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: 46 days, 22 hours, 52 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 ipywidgets: 8.1.7 jedi: 0.19.2 Jinja2: 3.1.6 joblib: 1.5.0 jupyter_client: 8.6.3 jupyter_core: 5.8.1 jupyterlab_widgets: 3.0.15 kiwisolver: 1.4.9 line_profiler: 5.0.0 llvmlite: 0.44.0 lxml: 6.0.1 lz4: 4.3.2 Markdown: 3.8.2 MarkupSafe: 3.0.2 matplotlib: 3.10.3 matplotlib: 3.10.5 matplotlib-inline: 0.1.7 msgpack: 1.1.1 narwhals: 2.6.0 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: 2.12.1 numpy: 2.3.3 numpy: 1.26.4 OpenMM: 8.2.0 openvr: 1.26.701 packaging: 25.0 ParmEd: 4.2.2 parso: 0.8.5 pep517: 0.13.1 pexpect: 4.9.0 pickleshare: 0.7.5 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 pyproject_hooks: 1.2.0 PyQt6: 6.9.1 PyQt6-Qt6: 6.9.2 PyQt6-WebEngine: 6.9.0 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 sphinx-autodoc-typehints: 3.2.0 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: 0.7.6 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 (2)
comment:1 by , 12 days ago
Component: | Unassigned → Structure Prediction |
---|---|
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → assigned |
Summary: | ChimeraX bug report submission → alphafold contacts command says no PAE data open when Boltz Error Plot button used |
comment:2 by , 12 days ago
Resolution: | → fixed |
---|---|
Status: | assigned → closed |
Note:
See TracTickets
for help on using tickets.
Fixed.
The alphafold pae command set the structure.alphafold_pae attribute but the Boltz Error Plot button did not do that.