Opened 4 years ago
Closed 4 years ago
#6157 closed defect (duplicate)
Coulombic failure with UNK chains
Reported by: | Owned by: | pett | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | Surface/Binding Analysis | Version: | |
Keywords: | Cc: | ||
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: macOS-10.16-x86_64-i386-64bit ChimeraX Version: 1.3 (2021-12-08 23:08:33 UTC) Description (Describe the actions that caused this problem to occur here) Log: UCSF ChimeraX version: 1.3 (2021-12-08) © 2016-2021 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open /Users/niu/Downloads/5lc5.pdb 5lc5.pdb title: Structure of mammalian respiratory complex I, CLASS2 [more info...] Chain information for 5lc5.pdb #1 --- Chain | Description | UniProt A | NADH dehydrogenase subunit 3 | NU3M_BOVIN B | nadh dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial | NDUS7_BOVIN C | nadh dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial | NDUS3_BOVIN D | nadh dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial | NDUS2_BOVIN E | nadh dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial | NDUV2_BOVIN F | nadh dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial | NDUV1_BOVIN G | nadh-ubiquinone oxidoreductase 75 kda subunit, mitochondrial,nadh- ubiquinone oxidoreductase 75 kda subunit, mitochondrial,nadh-ubiquinone oxidoreductase 75 kda subunit, mitochondrial,nadh-ubiquinone oxidoreductase 75 kda subunit, NDUFS1 | NDUS1_BOVIN H | NADH dehydrogenase subunit 1 | NU1M_BOVIN I | nadh dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial | NDUS8_BOVIN J | NADH dehydrogenase subunit 6 | NU6M_BOVIN K | NADH dehydrogenase subunit 4L | NU4LM_BOVIN L | NADH dehydrogenase subunit 5 | NU5M_BOVIN M | NADH dehydrogenase subunit 4 | NU4M_BOVIN N | NADH dehydrogenase subunit 2 | NU2M_BOVIN O | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, NDUFA10,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 10, mitochondrial | NDUAA_BOVIN P | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 9, mitochondrial | Q | nadh dehydrogenase [ubiquinone] iron-sulfur protein 4, mitochondrial | R | nadh dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial,nadh dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrial | NDUS6_BOVIN S | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 2 | NDUA2_BOVIN T | acyl carrier protein, mitochondrial | ACPM_BOVIN U | acyl carrier protein, mitochondrial | ACPM_BOVIN V | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 5 | NDUA5_BOVIN W | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 6 | NDUA6_BOVIN X | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 8,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 8,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 8,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 8 | NDUA8_BOVIN Y | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 11 | NDUAB_BOVIN Z | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 13 | NDUAD_BOVIN a | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 1 | NDUA1_BOVIN b | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 3,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 3,nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 3 | NDUA3_BOVIN c | nadh dehydrogenase [ubiquinone] 1 subunit C1, mitochondrial | NDUC1_BOVIN d | nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2,nadh dehydrogenase [ubiquinone] 1 subunit C2 | NDUC2_BOVIN e | nadh dehydrogenase [ubiquinone] iron-sulfur protein 5 | NDUS5_BOVIN f | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 1 | NDUB1_BOVIN g | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 11, mitochondrial | NDUBB_BOVIN h | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5, mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5, mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5, mitochondrial,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 5, mitochondrial | NDUB5_BOVIN i | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 6,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 6,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 6,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 6 | NDUB6_BOVIN j | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 2, NDUFB2 | k | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 3, NDUFB3 | l | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 8, NDUFB8 | m | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 4,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 4,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 4,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 4 | NDUB4_BOVIN n | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 9,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 9,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 9,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 9 | NDUB9_BOVIN o | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 7 | NDUB7_BOVIN p | nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 10, NDUFB10,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 10,nadh dehydrogenase [ubiquinone] 1 β subcomplex subunit 10, NDUFB10 | NDUBA_BOVIN q | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 12 | NDUAC_BOVIN r | nadh dehydrogenase [ubiquinone] 1 α subcomplex subunit 7, NDUFA7 | s | nadh dehydrogenase [ubiquinone] flavoprotein 3, NDUFV3 | Non-standard residues in 5lc5.pdb #1 --- FES — FE2/S2 (inorganic) cluster FMN — flavin mononucleotide (riboflavin monophosphate) NAP — nadp nicotinamide-adenine-dinucleotide phosphate (2'-monophosphoadenosine 5'-diphosphoribose) SF4 — iron/sulfur cluster ZN — zinc ion > surface > hide target a > ui tool show "Color Actions" > set bgColor white > ui tool show "Color Actions" > color bychain > color bypolymer > color byhetero [Repeated 1 time(s)] > color byelement > color byhetero > color bynucleotide > color bychain > color bypolymer > ui tool show "Color Actions" > save /Users/niu/Downloads/5lc5.tif width 2000 height 1704 supersample 3 > rainbow > save /Users/niu/Downloads/5lc5-1.tif width 2000 height 1704 supersample 3 > transparentBackground true > save /Users/niu/Downloads/5lc5-1.tif width 797 height 679 supersample 3 > color byhetero [Repeated 1 time(s)] > color bychain > save /Users/niu/Downloads/5lc5-2.tif width 797 height 679 supersample 3 > save /Users/niu/Downloads/5lc5-2.tif width 2000 height 1704 supersample 4 > transparentBackground true > color bypolymer > save /Users/niu/Downloads/5lc5.tif width 2000 height 1704 supersample 3 > transparentBackground true > color byhetero > color bychain > rainbow > coulombic Using Amber 20 recommended default charges and atom types for standard residues Traceback (most recent call last): File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/toolbar/tool.py", line 205, in callback bundle_info.run_provider(session, name, session.toolbar, display_name=display_name) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/core/toolshed/info.py", line 381, in run_provider return api._api_caller.run_provider(api, session, name, mgr, **kw) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/core/toolshed/__init__.py", line 1284, in run_provider return cls._get_func(api, "run_provider")(session, name, mgr, **kw) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/__init__.py", line 52, in run_provider shortcuts.run_provider(session, name) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 1334, in run_provider keyboard_shortcuts(session).try_shortcut(name) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 390, in try_shortcut self.run_shortcut(keys) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 408, in run_shortcut sc.run(self.session, status = self._enabled) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 327, in run f(s) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 61, in func_plus_tip func(cmd + " %s")(session) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 569, in run_expanded_command run(session, cmd) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/shortcuts/shortcuts.py", line 512, in run run_command(session, command, **kw) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/core/commands/run.py", line 36, in run results = command.run(text, log=log, return_json=return_json) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/core/commands/cli.py", line 2856, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/coulombic/cmd.py", line 90, in cmd_coulombic assign_charges(session, needs_assignment, his_scheme, charge_method, File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/coulombic/coulombic.py", line 99, in assign_charges add_charges(session, charged_residues, method=charge_method, status=status, File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/add_charge/charge.py", line 23, in add_charges uncharged_res_types = add_standard_charges(session, residues, status=status, query_user=query_user, File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/add_charge/charge.py", line 186, in add_standard_charges fr = FakeRes(connected) File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/add_charge/charge.py", line 775, in __init__ raise ValueError("Could not come up with unique atom name in mega-residue") ValueError: Could not come up with unique atom name in mega-residue ValueError: Could not come up with unique atom name in mega-residue File "/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site- packages/chimerax/add_charge/charge.py", line 775, in __init__ raise ValueError("Could not come up with unique atom name in mega-residue") See log for complete Python traceback. OpenGL version: 4.1 Metal - 76.3 OpenGL renderer: Apple M1 Pro OpenGL vendor: AppleHardware: Hardware Overview: Model Name: MacBook Pro Model Identifier: MacBookPro18,3 Processor Name: Unknown Processor Speed: 2.4 GHz Number of Processors: 1 Total Number of Cores: 10 L2 Cache: 20 MB Memory: 16 GB Software: System Software Overview: System Version: macOS 12.1 (21C52) Kernel Version: Darwin 21.2.0 Time since boot: 1 day 20:11 Graphics/Displays: Apple G13X: Chipset Model: Apple G13X Type: GPU Bus: Built-In Total Number of Cores: 14 Vendor: Apple (0x106b) Metal Family: Supported, Metal GPUFamily Apple 7 Displays: Color LCD: Display Type: Built-in Liquid Retina XDR Display Resolution: 3024 x 1964 Retina Main Display: Yes Mirror: Off Online: Yes Automatically Adjust Brightness: No Connection Type: Internal Locale: (None, 'UTF-8') PyQt5 5.15.2, Qt 5.15.2 Installed Packages: alabaster: 0.7.12 appdirs: 1.4.4 appnope: 0.1.2 Babel: 2.9.1 backcall: 0.2.0 blockdiag: 2.0.1 certifi: 2021.5.30 cftime: 1.5.1.1 charset-normalizer: 2.0.9 ChimeraX-AddCharge: 1.2.2 ChimeraX-AddH: 2.1.11 ChimeraX-AlignmentAlgorithms: 2.0 ChimeraX-AlignmentHdrs: 3.2 ChimeraX-AlignmentMatrices: 2.0 ChimeraX-Alignments: 2.2.3 ChimeraX-AlphaFold: 1.0 ChimeraX-AltlocExplorer: 1.0.1 ChimeraX-AmberInfo: 1.0 ChimeraX-Arrays: 1.0 ChimeraX-Atomic: 1.31 ChimeraX-AtomicLibrary: 4.2 ChimeraX-AtomSearch: 2.0 ChimeraX-AtomSearchLibrary: 1.0 ChimeraX-AxesPlanes: 2.0 ChimeraX-BasicActions: 1.1 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 2.0 ChimeraX-BondRot: 2.0 ChimeraX-BugReporter: 1.0 ChimeraX-BuildStructure: 2.6.1 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.1 ChimeraX-ButtonPanel: 1.0 ChimeraX-CageBuilder: 1.0 ChimeraX-CellPack: 1.0 ChimeraX-Centroids: 1.2 ChimeraX-ChemGroup: 2.0 ChimeraX-Clashes: 2.2.2 ChimeraX-ColorActions: 1.0 ChimeraX-ColorGlobe: 1.0 ChimeraX-ColorKey: 1.5 ChimeraX-CommandLine: 1.1.5 ChimeraX-ConnectStructure: 2.0 ChimeraX-Contacts: 1.0 ChimeraX-Core: 1.3 ChimeraX-CoreFormats: 1.1 ChimeraX-coulombic: 1.3.2 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-CrystalContacts: 1.0 ChimeraX-DataFormats: 1.2.2 ChimeraX-Dicom: 1.0 ChimeraX-DistMonitor: 1.1.5 ChimeraX-DistUI: 1.0 ChimeraX-Dssp: 2.0 ChimeraX-EMDB-SFF: 1.0 ChimeraX-ExperimentalCommands: 1.0 ChimeraX-FileHistory: 1.0 ChimeraX-FunctionKey: 1.0 ChimeraX-Geometry: 1.1 ChimeraX-gltf: 1.0 ChimeraX-Graphics: 1.1 ChimeraX-Hbonds: 2.1.2 ChimeraX-Help: 1.2 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.1 ChimeraX-ImageFormats: 1.2 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0.1 ChimeraX-ItemsInspection: 1.0 ChimeraX-Label: 1.1 ChimeraX-ListInfo: 1.1.1 ChimeraX-Log: 1.1.4 ChimeraX-LookingGlass: 1.1 ChimeraX-Maestro: 1.8.1 ChimeraX-Map: 1.1 ChimeraX-MapData: 2.0 ChimeraX-MapEraser: 1.0 ChimeraX-MapFilter: 2.0 ChimeraX-MapFit: 2.0 ChimeraX-MapSeries: 2.1 ChimeraX-Markers: 1.0 ChimeraX-Mask: 1.0 ChimeraX-MatchMaker: 2.0.4 ChimeraX-MDcrds: 2.6 ChimeraX-MedicalToolbar: 1.0.1 ChimeraX-Meeting: 1.0 ChimeraX-MLP: 1.1 ChimeraX-mmCIF: 2.4 ChimeraX-MMTF: 2.1 ChimeraX-Modeller: 1.2.6 ChimeraX-ModelPanel: 1.2.1 ChimeraX-ModelSeries: 1.0 ChimeraX-Mol2: 2.0 ChimeraX-Morph: 1.0 ChimeraX-MouseModes: 1.1 ChimeraX-Movie: 1.0 ChimeraX-Neuron: 1.0 ChimeraX-Nucleotides: 2.0.2 ChimeraX-OpenCommand: 1.7 ChimeraX-PDB: 2.6.5 ChimeraX-PDBBio: 1.0 ChimeraX-PDBLibrary: 1.0.2 ChimeraX-PDBMatrices: 1.0 ChimeraX-PickBlobs: 1.0 ChimeraX-Positions: 1.0 ChimeraX-PresetMgr: 1.0.1 ChimeraX-PubChem: 2.1 ChimeraX-ReadPbonds: 1.0.1 ChimeraX-Registration: 1.1 ChimeraX-RemoteControl: 1.0 ChimeraX-ResidueFit: 1.0 ChimeraX-RestServer: 1.1 ChimeraX-RNALayout: 1.0 ChimeraX-RotamerLibMgr: 2.0.1 ChimeraX-RotamerLibsDunbrack: 2.0 ChimeraX-RotamerLibsDynameomics: 2.0 ChimeraX-RotamerLibsRichardson: 2.0 ChimeraX-SaveCommand: 1.5 ChimeraX-SchemeMgr: 1.0 ChimeraX-SDF: 2.0 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0 ChimeraX-SelInspector: 1.0 ChimeraX-SeqView: 2.4.6 ChimeraX-Shape: 1.0.1 ChimeraX-Shell: 1.0 ChimeraX-Shortcuts: 1.1 ChimeraX-ShowAttr: 1.0 ChimeraX-ShowSequences: 1.0 ChimeraX-SideView: 1.0 ChimeraX-Smiles: 2.1 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.6.1 ChimeraX-STL: 1.0 ChimeraX-Storm: 1.0 ChimeraX-Struts: 1.0 ChimeraX-Surface: 1.0 ChimeraX-SwapAA: 2.0 ChimeraX-SwapRes: 2.1 ChimeraX-TapeMeasure: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.1 ChimeraX-ToolshedUtils: 1.2 ChimeraX-Tug: 1.0 ChimeraX-UI: 1.13.7 ChimeraX-uniprot: 2.2 ChimeraX-UnitCell: 1.0 ChimeraX-ViewDockX: 1.0.1 ChimeraX-VIPERdb: 1.0 ChimeraX-Vive: 1.1 ChimeraX-VolumeMenu: 1.0 ChimeraX-VTK: 1.0 ChimeraX-WavefrontOBJ: 1.0 ChimeraX-WebCam: 1.0 ChimeraX-WebServices: 1.0 ChimeraX-Zone: 1.0 colorama: 0.4.4 cxservices: 1.1 cycler: 0.11.0 Cython: 0.29.24 decorator: 5.1.0 docutils: 0.17.1 filelock: 3.0.12 funcparserlib: 0.3.6 grako: 3.16.5 h5py: 3.6.0 html2text: 2020.1.16 idna: 3.3 ihm: 0.21 imagecodecs: 2021.4.28 imagesize: 1.3.0 ipykernel: 5.5.5 ipython: 7.23.1 ipython-genutils: 0.2.0 jedi: 0.18.0 Jinja2: 3.0.1 jupyter-client: 6.1.12 jupyter-core: 4.9.1 kiwisolver: 1.3.2 lxml: 4.6.3 lz4: 3.1.3 MarkupSafe: 2.0.1 matplotlib: 3.4.3 matplotlib-inline: 0.1.3 msgpack: 1.0.2 netCDF4: 1.5.7 networkx: 2.6.3 numexpr: 2.8.0 numpy: 1.21.2 openvr: 1.16.801 packaging: 21.0 ParmEd: 3.2.0 parso: 0.8.3 pexpect: 4.8.0 pickleshare: 0.7.5 Pillow: 8.3.2 pip: 21.2.4 pkginfo: 1.7.1 prompt-toolkit: 3.0.23 psutil: 5.8.0 ptyprocess: 0.7.0 pycollada: 0.7.1 pydicom: 2.1.2 Pygments: 2.10.0 PyOpenGL: 3.1.5 PyOpenGL-accelerate: 3.1.5 pyparsing: 3.0.6 PyQt5-commercial: 5.15.2 PyQt5-sip: 12.8.1 PyQtWebEngine-commercial: 5.15.2 python-dateutil: 2.8.2 pytz: 2021.3 pyzmq: 22.3.0 qtconsole: 5.1.1 QtPy: 1.11.3 RandomWords: 0.3.0 requests: 2.26.0 scipy: 1.7.1 setuptools: 57.5.0 sfftk-rw: 0.7.1 six: 1.16.0 snowballstemmer: 2.2.0 sortedcontainers: 2.4.0 Sphinx: 4.2.0 sphinx-autodoc-typehints: 1.12.0 sphinxcontrib-applehelp: 1.0.2 sphinxcontrib-blockdiag: 2.0.0 sphinxcontrib-devhelp: 1.0.2 sphinxcontrib-htmlhelp: 2.0.0 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 1.0.3 sphinxcontrib-serializinghtml: 1.1.5 suds-jurko: 0.6 tifffile: 2021.4.8 tinyarray: 1.2.3 tornado: 6.1 traitlets: 5.1.1 urllib3: 1.26.7 wcwidth: 0.2.5 webcolors: 1.11.1 wheel: 0.37.0 wheel-filename: 1.3.0
Change History (2)
comment:1 by , 4 years ago
Component: | Unassigned → Surface/Binding Analysis |
---|---|
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → accepted |
Summary: | ChimeraX bug report submission → Coulombic failure with UNK chains |
comment:2 by , 4 years ago
Resolution: | → duplicate |
---|---|
Status: | accepted → closed |
Note:
See TracTickets
for help on using tickets.