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Downloading File /Jmol/Version 14.32/Jmol /Jmol

Hello, I have a project with 11 mgf files searched with 4 search engines run by SearchGUI. I am not able to load those results in peptide shaker. Below is the Error log I copied out of the Bug Report Window.Do you have any advice how to proceed? Thank you.Thu Nov 10 08:40:53 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95162336.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 49.8/163.1processors available: 12useCommandThread: falsejava.io.EOFException: no more data available - expected end tags to close start tag from line 95379 and start tag from line 95371 and start tag from line 95267 and start tag from line 95266 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...\r\n at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1679)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseSearchHit(PepxmlIdfileReader.java:450)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:179)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Fri Nov 11 08:41:18 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95386640.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 47.4/163.1processors available: 12useCommandThread: falsejava.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum29926 scans: 16690

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Downloading File /Jmol/Version 14.29/Jmol /Jmol

Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 716852264java.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] corresponding to entry GRAY_HD_GRAY_HD_0_id_ccs"20160704_12_C_04.mgf_assumptions"_ccs_20160704_12_C_04.mgf_cus_File230304 Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addAssumptions(IdentificationDB.java:453)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1302)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1347)at eu.isas.peptideshaker.fileimport.PsmImporter.importAssumptions(PsmImporter.java:700)at eu.isas.peptideshaker.fileimport.PsmImporter.importPsm(PsmImporter.java:422)at eu.isas.peptideshaker.fileimport.PsmImporter.access$000(PsmImporter.java:68)at eu.isas.peptideshaker.fileimport.PsmImporter$PsmImporterRunnable.run(PsmImporter.java:1473)at java.util.concurrent.Executors$RunnableAdapter.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Fri Nov 11 10:21:27 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 94711640.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 48.1/163.1processors available: 12useCommandThread: falseFri Nov 11 15:40:22 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99351896.Java version: 1.8.0_102.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47900 scans: 26339 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry Testtest_testtest_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47900 scans: 26339 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addAssumptions(IdentificationDB.java:453)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1302)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1347)at eu.isas.peptideshaker.fileimport.PsmImporter.importAssumptions(PsmImporter.java:700)at eu.isas.peptideshaker.fileimport.PsmImporter.importPsm(PsmImporter.java:422)at eu.isas.peptideshaker.fileimport.PsmImporter.access$000(PsmImporter.java:68)at eu.isas.peptideshaker.fileimport.PsmImporter$PsmImporterRunnable.run(PsmImporter.java:1473)at java.util.concurrent.Executors$RunnableAdapter.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Mon Nov 14 09:50:06 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 163053568.Free memory: 128945600.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol

Download Jmol--binary.zip (Jmol) - SourceForge

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to run jmol. how to install jmol. jmol online viewer. jmol download windows 10. jmol for windows. 780 reads; ITI Student Resume Portal.

Download Jmol--full.tar.gz (Jmol) - SourceForge

DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 51.1/163.1processors available: 12useCommandThread: falsePeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47895 scans: 26334 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry GRAY_MS_GRAY_MS_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47895 scans: 26334 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 1121204296Mon Nov 14 10:23:25 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99234896.Java version: 1.8.0_102.PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47943 scans: 26386 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry test_test_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47943 scans: 26386 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addProteinMatchParameter(IdentificationDB.java:1256)at com.compomics.util.experiment.identification.Identification.addProteinMatchParameter(Identification.java:654)at eu.isas.peptideshaker.validation.MatchesValidator.fillProteinMap(MatchesValidator.java:1205)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:447)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 840606056Mon Nov 14 10:42:19 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99894272.Java version: 1.8.0_102.Mon Nov 14 11:54:42 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95303872.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 48.3/163.1processors available: 12useCommandThread: falsejava.lang.IllegalArgumentException: Object 20160704_03_C_01.mgf_cus_File18780 Spectrum57718 scans: 33903 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_03_C_01.raw] corresponding to entry Test_test_0_id_ccs_"20160704_03_C_01.mgf_assumptions"_ccs_20160704_03_C_01.mgf_cus_File18780 Spectrum57718 scans: 33903 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_03_C_01.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.gui.tablemodels.PsmTableModel.loadDataForRows(PsmTableModel.java:351)at com.compomics.util.gui.tablemodels.SelfUpdatingTableModel$LoadingRunnable.run(SelfUpdatingTableModel.java:486)at java.lang.Thread.run(Unknown Source)Tue Nov 15 13:24:10 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95354632.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle

Download Jmol--binary.tar.gz (Jmol) - SourceForge

ProMolecule ViewersThese are used to view the 3-dimensional structure of a molecule, many are also capable of displaying biological macro,molecules such as proteins.PyMol, VIDA, Chem3D, Chimera, Jmol, JSmol, AstexViewer, CN3D, CylView, DINO, ICM Browser. Molgro Viewer, Qutemol, VMD, Yasara, ICM BrowserChemical SketchersThese are small molecule drawing packages that can be used to create the input for other programs, rendering structures on web pages, and some also provide publication quality output. Traditionally these were heavy duty desktop packages however with the increase in the use of web-based tools there are now a variety of lightweight javascript based sketchers. Many of these new lightweight tools have the advantage in that they can be used on mobile devices like an iPad or smart phone.ChemDraw, Marvin, JME, ChemDoodle, Elemental, JSDraw, PubChem Sketcher, KetcherSMARTSviewer generates a visualisation of a molecular pattern that is given in form of a SMARTS very useful for checking that your search query is what you really want.Chemical Property CalculationsMarvin, Elemental, Stardrop, Vortex, PaDEL (see also Tookits below)3D structure generation, conformersMany drawing packages will generate 1D (SMILES) or 2D (sdf, mol) representations of molecules. However some of the virtual screening tools require 3D structures and often a selection of reasonable conformations.OMEGA, CORINA, ROTATE, CONFLEXDockingSome docking applications will generate a 3D structure and multiple conformations of the proposed ligand, many also include a variety of scoring functions to rank the proposed poses.Autodock, Dock, FlexX, Autodock Vina, Fred, Haddock, Bude, Zdock, GOLD, Glide, FITTED, FlipDock, ADAM, MS-Dock, UCSF Dock, ParDock, FlipDock, PLANTSSimilarity, shape

Jmol - Browse /Jmol/Version 14.32/Jmol at

[S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] corresponding to entry GRAY_HD_GRAY_HD_0_id_ccs_"20160704_12_C_04.mgf_assumptions"ccs_20160704_12_C_04.mgf_cus_File230304 Spectrum29926 scans: 16690 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadAssumptions(IdentificationDB.java:714)at com.compomics.util.experiment.identification.Identification.loadAssumptions(Identification.java:174)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:298)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 531727768java.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum11511 scans: 6471 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] corresponding to entry GRAY_HD_GRAY_HD_0_id_ccs"20160704_12_C_04.mgf_assumptions"_ccs_20160704_12_C_04.mgf_cus_File230304 Spectrum11511 scans: 6471 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadAssumptions(IdentificationDB.java:714)at com.compomics.util.experiment.identification.Identification.loadAssumptions(Identification.java:174)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:298)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 675726576Fri Nov 11 09:00:21 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95229960.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 47.2/163.1processors available: 12useCommandThread: falsejava.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] corresponding to entry Gray_HD_Gray_HD_0_id_ccs_"20160704_12_C_04.mgf_assumptions"ccs_20160704_12_C_04.mgf_cus_File230304. download jmol. how to use jmol. how to run jmol. how to install jmol. jmol online viewer. jmol download windows 10. jmol for windows. 780 reads; ITI Student Resume Portal.

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User7905

Hello, I have a project with 11 mgf files searched with 4 search engines run by SearchGUI. I am not able to load those results in peptide shaker. Below is the Error log I copied out of the Bug Report Window.Do you have any advice how to proceed? Thank you.Thu Nov 10 08:40:53 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95162336.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 49.8/163.1processors available: 12useCommandThread: falsejava.io.EOFException: no more data available - expected end tags to close start tag from line 95379 and start tag from line 95371 and start tag from line 95267 and start tag from line 95266 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...\r\n at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1679)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseSearchHit(PepxmlIdfileReader.java:450)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:179)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Fri Nov 11 08:41:18 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95386640.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 47.4/163.1processors available: 12useCommandThread: falsejava.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum29926 scans: 16690

2025-04-24
User4677

Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 716852264java.io.EOFException: no more data available - expected end tags to close start tag from line 3375096 and start tag from line 3374999 and start tag from line 3374998 and start tag from line 3 and start tag from line 2, parser stopped on TEXT seen ...at org.xmlpull.mxp1.MXParser.fillBuf(MXParser.java:2919)at org.xmlpull.mxp1.MXParser.more(MXParser.java:2928)at org.xmlpull.mxp1.MXParser.parseAttribute(MXParser.java:1967)at org.xmlpull.mxp1.MXParser.parseStartTag(MXParser.java:1740)at org.xmlpull.mxp1.MXParser.nextImpl(MXParser.java:1095)at org.xmlpull.mxp1.MXParser.next(MXParser.java:1061)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.parseFile(PepxmlIdfileReader.java:142)at com.compomics.util.experiment.io.identifications.idfilereaders.PepxmlIdfileReader.getAllSpectrumMatches(PepxmlIdfileReader.java:691)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importPsms(FileImporter.java:692)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:488)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)java.lang.IllegalArgumentException: Object 20160704_12_C_04.mgf_cus_File230304 Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] corresponding to entry GRAY_HD_GRAY_HD_0_id_ccs"20160704_12_C_04.mgf_assumptions"_ccs_20160704_12_C_04.mgf_cus_File230304 Spectrum31110 scans: 16890 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_12_C_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addAssumptions(IdentificationDB.java:453)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1302)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1347)at eu.isas.peptideshaker.fileimport.PsmImporter.importAssumptions(PsmImporter.java:700)at eu.isas.peptideshaker.fileimport.PsmImporter.importPsm(PsmImporter.java:422)at eu.isas.peptideshaker.fileimport.PsmImporter.access$000(PsmImporter.java:68)at eu.isas.peptideshaker.fileimport.PsmImporter$PsmImporterRunnable.run(PsmImporter.java:1473)at java.util.concurrent.Executors$RunnableAdapter.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Fri Nov 11 10:21:27 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 94711640.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 48.1/163.1processors available: 12useCommandThread: falseFri Nov 11 15:40:22 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99351896.Java version: 1.8.0_102.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47900 scans: 26339 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry Testtest_testtest_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47900 scans: 26339 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addAssumptions(IdentificationDB.java:453)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1302)at com.compomics.util.experiment.identification.Identification.addAssumptions(Identification.java:1347)at eu.isas.peptideshaker.fileimport.PsmImporter.importAssumptions(PsmImporter.java:700)at eu.isas.peptideshaker.fileimport.PsmImporter.importPsm(PsmImporter.java:422)at eu.isas.peptideshaker.fileimport.PsmImporter.access$000(PsmImporter.java:68)at eu.isas.peptideshaker.fileimport.PsmImporter$PsmImporterRunnable.run(PsmImporter.java:1473)at java.util.concurrent.Executors$RunnableAdapter.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Mon Nov 14 09:50:06 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 163053568.Free memory: 128945600.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol

2025-04-05
User4828

DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 51.1/163.1processors available: 12useCommandThread: falsePeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47895 scans: 26334 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry GRAY_MS_GRAY_MS_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47895 scans: 26334 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.PeptideShaker.attachAssumptionsProbabilities(PeptideShaker.java:687)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:330)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 1121204296Mon Nov 14 10:23:25 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99234896.Java version: 1.8.0_102.PeptideShaker processing failed. See the PeptideShaker log for details.java.lang.IllegalArgumentException: Object 20160704_19_D_04.mgf_cus_File230635 Spectrum47943 scans: 26386 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] corresponding to entry test_test_0_id_ccs_"20160704_19_D_04.mgf_assumptions"_ccs_20160704_19_D_04.mgf_cus_File230635 Spectrum47943 scans: 26386 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_D\20160704_19_D_04.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.insertObject(ObjectsDB.java:299)at com.compomics.util.experiment.identification.IdentificationDB.addProteinMatchParameter(IdentificationDB.java:1256)at com.compomics.util.experiment.identification.Identification.addProteinMatchParameter(Identification.java:654)at eu.isas.peptideshaker.validation.MatchesValidator.fillProteinMap(MatchesValidator.java:1205)at eu.isas.peptideshaker.PeptideShaker.processIdentifications(PeptideShaker.java:447)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.importFiles(FileImporter.java:559)at eu.isas.peptideshaker.fileimport.FileImporter$IdProcessorFromFile.doInBackground(FileImporter.java:442)at javax.swing.SwingWorker$1.call(Unknown Source)at java.util.concurrent.FutureTask.run(Unknown Source)at javax.swing.SwingWorker.run(Unknown Source)at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)at java.lang.Thread.run(Unknown Source)Free memory: 840606056Mon Nov 14 10:42:19 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 99894272.Java version: 1.8.0_102.Mon Nov 14 11:54:42 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95303872.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle Corporationjava.version: 1.8.0_102os.name: Windows 8.1memory: 48.3/163.1processors available: 12useCommandThread: falsejava.lang.IllegalArgumentException: Object 20160704_03_C_01.mgf_cus_File18780 Spectrum57718 scans: 33903 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_03_C_01.raw] corresponding to entry Test_test_0_id_ccs_"20160704_03_C_01.mgf_assumptions"_ccs_20160704_03_C_01.mgf_cus_File18780 Spectrum57718 scans: 33903 [S:\p2069\Proteomics\FUSION_1\seeschwalbe_20160704_MS_brain_HILIC_C\20160704_03_C_01.raw] not found in cache when saving.at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:408)at com.compomics.util.db.ObjectsCache.saveObjects(ObjectsCache.java:342)at com.compomics.util.db.ObjectsCache.updateCacheSynchronized(ObjectsCache.java:585)at com.compomics.util.db.ObjectsCache.updateCache(ObjectsCache.java:562)at com.compomics.util.db.ObjectsCache.addObject(ObjectsCache.java:315)at com.compomics.util.db.ObjectsDB.loadObjects(ObjectsDB.java:689)at com.compomics.util.experiment.identification.IdentificationDB.loadSpectrumMatches(IdentificationDB.java:856)at com.compomics.util.experiment.identification.Identification.loadSpectrumMatches(Identification.java:241)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.checkBuffer(PsmIterator.java:280)at com.compomics.util.experiment.identification.matches_iterators.PsmIterator.next(PsmIterator.java:241)at eu.isas.peptideshaker.gui.tablemodels.PsmTableModel.loadDataForRows(PsmTableModel.java:351)at com.compomics.util.gui.tablemodels.SelfUpdatingTableModel$LoadingRunnable.run(SelfUpdatingTableModel.java:486)at java.lang.Thread.run(Unknown Source)Tue Nov 15 13:24:10 CET 2016: PeptideShaker version 1.13.6.Memory given to the Java virtual machine: 3817865216.Total amount of memory in the Java virtual machine: 128974848.Free memory: 95354632.Java version: 1.8.0_102.1714 script command tokens(C) 2009 Jmol DevelopmentJmol Version: 12.0.43 2011-05-03 14:21java.vendor: Oracle

2025-03-27
User4797

ProMolecule ViewersThese are used to view the 3-dimensional structure of a molecule, many are also capable of displaying biological macro,molecules such as proteins.PyMol, VIDA, Chem3D, Chimera, Jmol, JSmol, AstexViewer, CN3D, CylView, DINO, ICM Browser. Molgro Viewer, Qutemol, VMD, Yasara, ICM BrowserChemical SketchersThese are small molecule drawing packages that can be used to create the input for other programs, rendering structures on web pages, and some also provide publication quality output. Traditionally these were heavy duty desktop packages however with the increase in the use of web-based tools there are now a variety of lightweight javascript based sketchers. Many of these new lightweight tools have the advantage in that they can be used on mobile devices like an iPad or smart phone.ChemDraw, Marvin, JME, ChemDoodle, Elemental, JSDraw, PubChem Sketcher, KetcherSMARTSviewer generates a visualisation of a molecular pattern that is given in form of a SMARTS very useful for checking that your search query is what you really want.Chemical Property CalculationsMarvin, Elemental, Stardrop, Vortex, PaDEL (see also Tookits below)3D structure generation, conformersMany drawing packages will generate 1D (SMILES) or 2D (sdf, mol) representations of molecules. However some of the virtual screening tools require 3D structures and often a selection of reasonable conformations.OMEGA, CORINA, ROTATE, CONFLEXDockingSome docking applications will generate a 3D structure and multiple conformations of the proposed ligand, many also include a variety of scoring functions to rank the proposed poses.Autodock, Dock, FlexX, Autodock Vina, Fred, Haddock, Bude, Zdock, GOLD, Glide, FITTED, FlipDock, ADAM, MS-Dock, UCSF Dock, ParDock, FlipDock, PLANTSSimilarity, shape

2025-04-24

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