Skip to content

Actions: RECETOX/ei_spectra_predictions

Actions

All workflows

Actions

Loading...
Loading

Showing runs from all workflows
24 workflow runs
24 workflow runs

Filter by Event

Filter by Status

Filter by Branch

Filter by Actor

Identified SIGSEGV and "Bus" errors for some parameter values Add issues to project #24: Issue #44 opened by wverastegui
November 6, 2024 08:23 14s
November 6, 2024 08:23 14s
Function read_coordinates() in extract_coords_into_inp_xyz.py fails Add issues to project #23: Issue #42 opened by wverastegui
October 14, 2024 14:11 19s
October 14, 2024 14:11 19s
Update submission scripts to also work with DFT Add issues to project #22: Issue #41 opened by wverastegui
October 10, 2024 08:21 15s
October 10, 2024 08:21 15s
Update the load_template function call in both write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py. Add issues to project #21: Issue #40 opened by wverastegui
October 1, 2024 20:48 12s
October 1, 2024 20:48 12s
Collect final scripts and plots for the paper into a folder. Add issues to project #20: Issue #34 opened by wverastegui
July 9, 2024 09:09 10s
July 9, 2024 09:09 10s
Update conformer generation code to also work without class information. Add issues to project #19: Issue #33 opened by hechth
July 9, 2024 09:07 11s
July 9, 2024 09:07 11s
Rearrange graphs for better comparison in Figure 7 of paper Add issues to project #18: Issue #32 opened by wverastegui
May 15, 2024 08:54 13s
May 15, 2024 08:54 13s
test4 Add issues to project #17: Issue #29 opened by hechth
November 27, 2023 16:19 19s
November 27, 2023 16:19 19s
test3 Add issues to project #16: Issue #28 opened by hechth
November 27, 2023 16:14 1s
November 27, 2023 16:14 1s
test2 Add issues to project #15: Issue #27 opened by hechth
November 27, 2023 16:04 1s
November 27, 2023 16:04 1s
Add issues to project Add issues to project #14: opened by hechth
November 27, 2023 16:03 Startup failure
November 27, 2023 16:03 Startup failure
Use predicted spectra as a reference to explore a real case study Add issues to project #13: Issue #25 opened by wverastegui
November 16, 2023 09:52 15s
November 16, 2023 09:52 15s
Perhaps consider using the same axis range for "match values" across all plots to facilitate a clearer comparison of real differences. Add issues to project #12: Issue #24 opened by hechth
November 14, 2023 13:51 14s
November 14, 2023 13:51 14s
Evaluate if DFT spectra for molecules (2) shown in Metabolomics 2022 fit in the discussion. Add issues to project #11: Issue #23 opened by wverastegui
November 14, 2023 11:17 19s
November 14, 2023 11:17 19s
Fix xtick labels in boxplots Add issues to project #10: Issue #22 opened by hechth
November 14, 2023 09:46 11s
November 14, 2023 09:46 11s
Add type hints to functions in python scripts Add issues to project #9: Issue #21 opened by hechth
November 14, 2023 09:18 15s
November 14, 2023 09:18 15s
Cleanup the code in the repo and make the scripts more generic: First iteration Add issues to project #8: Issue #17 opened by hechth
November 8, 2023 08:12 14s
November 8, 2023 08:12 14s
Finalize plots for paper Add issues to project #7: Issue #13 opened by hechth
November 6, 2023 09:53 15s
November 6, 2023 09:53 15s
re-create scoring tables for new outputs Add issues to project #6: Issue #12 opened by hechth
November 6, 2023 09:20 13s
November 6, 2023 09:20 13s
rename function to reflect extracting chemical composition Add issues to project #5: Issue #9 opened by hechth
October 30, 2023 13:13 16s
October 30, 2023 13:13 16s
Add matchms with 0 scores into the output sctructure Add issues to project #4: Issue #8 opened by hechth
October 30, 2023 10:56 17s
October 30, 2023 10:56 17s
Parameter Sweep for Semi-Empirical MS Simulations Add issues to project #3: Issue #7 opened by hechth
October 30, 2023 10:22 19s
October 30, 2023 10:22 19s
Clean up the repository Add issues to project #2: Issue #6 opened by hechth
October 26, 2023 12:21 14s
October 26, 2023 12:21 14s
Finish running optimizations and predictions for unfinished compounds Add issues to project #1: Issue #5 opened by hechth
October 26, 2023 12:19 17s
October 26, 2023 12:19 17s