PS C:\PIW> docker run --init -v C:\PIW:/msnovelist-data stravsm/msnovelist predict.sh 377.mgf
INFO 05:58:55 - Sirius Workspace Successfull initialized at: /root/.sirius-4.4
INFO 05:58:55 - You run SIRIUS 4.4.29
INFO 05:58:55 - Sirius was compiled with the following ILP solvers: GLPK-v1.7.0 (included), Gurobi-v8.1.0, CPLEX-v12.7.1, COIN-OR-v1.17.3
INFO 05:58:55 - Treebuilder priorities are: [CLP, CPLEX, GUROBI, GLPK]
INFO 05:58:55 - CPU check done. 12 cores that handle 24 threads were found.
INFO 05:58:55 - Bug reporter initialized.
INFO 05:58:55 - Web API initialized.
INFO 05:58:55 - Running with following arguments: [--log=WARNING, -i, /msnovelist-data/377.mgf, -o, /msnovelist-data/sirius-1662098334, formula, -p, qtof, structure, -d, ALL_BUT_INSILICO]
INFO 05:58:55 - Job manager successful initialized with 12 CPU thread(s) and 3 IO thread(s).
WARNING05:58:55 - Path "/msnovelist-data/377.mgf" does not exist and will be skipped
INFO 05:58:56 - Workflow has been finished!
INFO 05:58:56 - Executing Postprocessing...
INFO 05:58:56 - Writing summary files...
INFO 05:58:56 - Project-Space summaries successfully written!
INFO 05:58:56 - CLI shut down hook: SIRIUS is cleaning up threads and shuts down...
Please cite the following publications when using our tool:
When using the SIRIUS Software please cite the following paper:
Kai Dührkop, Markus Fleischauer, Marcus Ludwig, Alexander A. Aksenov, Alexey V. Melnik, Marvin Meusel, Pieter C. Dorrestein, Juho Rousu and Sebastian Böcker
SIRIUS4: a rapid tool for turning tandem mass spectra into metabolite structure information
Nat Methods, 16, 2019. https://doi.org/10.1038/s41592-019-0344-8
Depending on the tools you have used please also cite:
Kai Dührkop, Louis-Félix Nothias, Markus Fleischauer, Marcus Ludwig, Martin A. Hoffmann, Juho Rousu, Pieter C. Dorrestein, Sebastian Böcker
Classes for the masses: Systematic classification of unknowns using fragmentation spectra
bioRxiv, 2020. https://doi.org/10.1101/2020.04.17.046672
(Cite if you are using: CANOPUS)
Yannick Djoumbou Feunang, Roman Eisner, Craig Knox, Leonid Chepelev, Janna Hastings, Gareth Owen, Eoin Fahy, Christoph Steinbeck, Shankar Subramanian, Evan Bolton, Russell Greiner, David S. Wishart
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
J Cheminf, 8, 2016. https://doi.org/10.1186/s13321-016-0174-y
(Cite if you are using: CANOPUS)
Kai Dührkop, Huibin Shen, Marvin Meusel, Juho Rousu and Sebastian Böcker
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
Proc Natl Acad Sci U S A, 112, 2015. https://doi.org/10.1073/pnas.1509788112
(Cite if you are using: CSI:FingerID)
Sebastian Böcker and Kai Dührkop
Fragmentation trees reloaded
J Cheminform, 8, 2016. https://doi.org/10.1186/s13321-016-0116-8
(Cite if you are using: Fragmentation Trees)
Sebastian Böcker, Matthias Letzel, Zsuzsanna Lipták and Anton Pervukhin
SIRIUS: Decomposing isotope patterns for metabolite identification
Bioinformatics, 25, 2009. https://doi.org/10.1093/bioinformatics/btn603
(Cite if you are using: Isotope Pattern analysis)
Marcus Ludwig, Louis-Félix Nothias, Kai Dührkop, Irina Koester, Markus Fleischauer, Martin A. Hoffmann, Daniel Petras, Fernando Vargas, Mustafa Morsy, Lihini Aluwihare, Pieter C. Dorrestein, Sebastian Böcker
ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules
bioRxiv, 2019. https://doi.org/10.1101/842740
(Cite if you are using: ZODIAC)
PS C:\PIW> docker run --init -v C:\PIW:/msnovelist-data stravsm/msnovelist predict.sh 377.mgf INFO 05:58:55 - Sirius Workspace Successfull initialized at: /root/.sirius-4.4 INFO 05:58:55 - You run SIRIUS 4.4.29 INFO 05:58:55 - Sirius was compiled with the following ILP solvers: GLPK-v1.7.0 (included), Gurobi-v8.1.0, CPLEX-v12.7.1, COIN-OR-v1.17.3 INFO 05:58:55 - Treebuilder priorities are: [CLP, CPLEX, GUROBI, GLPK] INFO 05:58:55 - CPU check done. 12 cores that handle 24 threads were found. INFO 05:58:55 - Bug reporter initialized. INFO 05:58:55 - Web API initialized. INFO 05:58:55 - Running with following arguments: [--log=WARNING, -i, /msnovelist-data/377.mgf, -o, /msnovelist-data/sirius-1662098334, formula, -p, qtof, structure, -d, ALL_BUT_INSILICO] INFO 05:58:55 - Job manager successful initialized with 12 CPU thread(s) and 3 IO thread(s). WARNING05:58:55 - Path "/msnovelist-data/377.mgf" does not exist and will be skipped INFO 05:58:56 - Workflow has been finished! INFO 05:58:56 - Executing Postprocessing... INFO 05:58:56 - Writing summary files... INFO 05:58:56 - Project-Space summaries successfully written! INFO 05:58:56 - CLI shut down hook: SIRIUS is cleaning up threads and shuts down...
Please cite the following publications when using our tool:
When using the SIRIUS Software please cite the following paper:
Kai Dührkop, Markus Fleischauer, Marcus Ludwig, Alexander A. Aksenov, Alexey V. Melnik, Marvin Meusel, Pieter C. Dorrestein, Juho Rousu and Sebastian Böcker SIRIUS4: a rapid tool for turning tandem mass spectra into metabolite structure information Nat Methods, 16, 2019. https://doi.org/10.1038/s41592-019-0344-8
Depending on the tools you have used please also cite:
Kai Dührkop, Louis-Félix Nothias, Markus Fleischauer, Marcus Ludwig, Martin A. Hoffmann, Juho Rousu, Pieter C. Dorrestein, Sebastian Böcker Classes for the masses: Systematic classification of unknowns using fragmentation spectra bioRxiv, 2020. https://doi.org/10.1101/2020.04.17.046672 (Cite if you are using: CANOPUS)
Yannick Djoumbou Feunang, Roman Eisner, Craig Knox, Leonid Chepelev, Janna Hastings, Gareth Owen, Eoin Fahy, Christoph Steinbeck, Shankar Subramanian, Evan Bolton, Russell Greiner, David S. Wishart ClassyFire: automated chemical classification with a comprehensive, computable taxonomy J Cheminf, 8, 2016. https://doi.org/10.1186/s13321-016-0174-y (Cite if you are using: CANOPUS)
Kai Dührkop, Huibin Shen, Marvin Meusel, Juho Rousu and Sebastian Böcker Searching molecular structure databases with tandem mass spectra using CSI:FingerID Proc Natl Acad Sci U S A, 112, 2015. https://doi.org/10.1073/pnas.1509788112 (Cite if you are using: CSI:FingerID)
Sebastian Böcker and Kai Dührkop Fragmentation trees reloaded J Cheminform, 8, 2016. https://doi.org/10.1186/s13321-016-0116-8 (Cite if you are using: Fragmentation Trees)
Sebastian Böcker, Matthias Letzel, Zsuzsanna Lipták and Anton Pervukhin SIRIUS: Decomposing isotope patterns for metabolite identification Bioinformatics, 25, 2009. https://doi.org/10.1093/bioinformatics/btn603 (Cite if you are using: Isotope Pattern analysis)
Marcus Ludwig, Louis-Félix Nothias, Kai Dührkop, Irina Koester, Markus Fleischauer, Martin A. Hoffmann, Daniel Petras, Fernando Vargas, Mustafa Morsy, Lihini Aluwihare, Pieter C. Dorrestein, Sebastian Böcker ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules bioRxiv, 2019. https://doi.org/10.1101/842740 (Cite if you are using: ZODIAC)
02-Sep-22 05:58:59 - decode_applied startup 100%|██████████| 127/127 [00:00<00:00, 81449.02it/s] 02-Sep-22 05:59:00 - Not in lookup database: Counter({'f': 127}) entries 02-Sep-22 05:59:02 - Sampler fp_sampling.cv_sampler_direct settings loading 02-Sep-22 05:59:02 - Sampler fp_sampling.cv_sampler_direct settings loaded 02-Sep-22 05:59:02 - Selecting fingerprint fingerprint 02-Sep-22 05:59:03 - Loading layer encoder weights 02-Sep-22 05:59:03 - Loaded 02-Sep-22 05:59:03 - Loading layer hydrogen_estimator weights 02-Sep-22 05:59:03 - Loaded 02-Sep-22 05:59:03 - Loading layer tokens_y weights 02-Sep-22 05:59:03 - Loaded 02-Sep-22 05:59:03 - Processing 0 queries 0it [00:00, ?it/s] 02-Sep-22 05:59:03 - Processing 0 queries - fingerprinting results 0it [00:00, ?it/s] 02-Sep-22 05:59:03 - Processing 0 queries - merging Traceback (most recent call last): File "/msnovelist/decode_applied.py", line 271, in
results_processed = pd.concat(resultsprocessed)
File "/opt/conda/envs/msnovelist-env/lib/python3.7/site-packages/pandas/core/reshape/concat.py", line 295, in concat
sort=sort,
File "/opt/conda/envs/msnovelist-env/lib/python3.7/site-packages/pandas/core/reshape/concat.py", line 342, in init
raise ValueError("No objects to concatenate")
ValueError: No objects to concatenate
PS C:\PIW>