| bbad419 | Jan Stanstrup | 31 August 2019, 16:54:33 UTC | update to new location | 31 August 2019, 16:54:33 UTC |
| 2699ff4 | Jan Stanstrup | 19 April 2018, 09:37:48 UTC | Modelling bug which discarded perfectly good predictions at small RTs Predictions were required to have CI width less than 2 min AND less than 20% of the predicted RT. This seems weird and was not the intention as described in the paper: *"Predictions with PI width larger than 2 min or more than 20% of the predicted RT are discarded as unreliable. Predictions"* | 19 April 2018, 09:37:48 UTC |
| 0dd2c79 | Jan Stanstrup | 10 January 2017, 19:39:03 UTC | merged packratify to master | 10 January 2017, 19:39:03 UTC |
| 7eeb751 | Jan Stanstrup | 10 January 2017, 19:25:43 UTC | updated PredRetR in the packrat lib | 10 January 2017, 19:25:43 UTC |
| ec6f8ad | Jan Stanstrup | 10 January 2017, 19:13:52 UTC | hopefully fixed the issues in the plotting in retdb_admin. | 10 January 2017, 19:13:52 UTC |
| a38aff9 | Jan Stanstrup | 10 January 2017, 17:27:46 UTC | packratify retdb_admin. Loads. But stalls for some reason. | 10 January 2017, 17:27:46 UTC |
| b686809 | Jan Stanstrup | 10 January 2017, 17:26:56 UTC | updated rmongodb desc file that seems to be broken | 10 January 2017, 17:26:56 UTC |
| 1bb69e7 | Jan Stanstrup | 10 January 2017, 17:26:31 UTC | easier startup of app | 10 January 2017, 17:26:31 UTC |
| d8efd64 | Jan Stanstrup | 16 September 2016, 13:37:59 UTC | Merge pull request #65 from sneumann/master Provide alternative functions if no wordpress is used | 16 September 2016, 13:37:59 UTC |
| 3866339 | Steffen Neumann | 10 June 2016, 11:57:05 UTC | revert my patch and use Jan's new PredRet_connect() | 10 June 2016, 11:57:05 UTC |
| 8304a1c | Steffen Neumann | 27 May 2016, 10:25:54 UTC | Fix merge conflict, add dummy userid to server without wordpress | 27 May 2016, 10:25:54 UTC |
| 8ce128a | Jan Stanstrup | 20 May 2016, 13:14:54 UTC | few updated packages. Now packrat works and the app runs after installing on a clean R | 20 May 2016, 13:14:54 UTC |
| fcd1558 | Jan Stanstrup | 20 May 2016, 12:08:38 UTC | dump version | 20 May 2016, 12:08:38 UTC |
| 5f86579 | Jan Stanstrup | 20 May 2016, 12:08:17 UTC | updated PredRetR in retdbs packrat | 20 May 2016, 12:08:17 UTC |
| 6cbc315 | Jan Stanstrup | 20 May 2016, 11:59:38 UTC | Added github repos explicidly. Should work with latest devtools | 20 May 2016, 11:59:38 UTC |
| ba5bbad | Jan Stanstrup | 20 May 2016, 11:47:39 UTC | added packrat to retdb | 20 May 2016, 11:47:39 UTC |
| 9fbf786 | Jan Stanstrup | 20 May 2016, 11:27:49 UTC | Made default username and userID to use when not using wordpress | 20 May 2016, 11:27:49 UTC |
| cb8a87c | Jan Stanstrup | 17 May 2016, 12:32:56 UTC | version bump and change of address | 17 May 2016, 12:32:56 UTC |
| 90f2d4c | Jan Stanstrup | 17 May 2016, 11:37:23 UTC | we need at least 4 values that are actually different. so we just round to 2 digits before checking. | 17 May 2016, 11:37:23 UTC |
| 7ec011f | Jan Stanstrup | 17 May 2016, 11:03:43 UTC | both gam AND smoothCon need the fix to check for decent number of actually unique values | 17 May 2016, 11:03:43 UTC |
| 34a4870 | Jan Stanstrup | 17 May 2016, 09:18:59 UTC | settings read from ini file instead now | 17 May 2016, 09:18:59 UTC |
| dd4432b | Jan Stanstrup | 16 May 2016, 19:22:06 UTC | fixed ini file | 16 May 2016, 19:22:06 UTC |
| 32465a7 | Jan Stanstrup | 16 May 2016, 18:56:02 UTC | Made wordpress authentication optional | 16 May 2016, 18:56:02 UTC |
| 00663c8 | Jan Stanstrup | 16 May 2016, 18:32:07 UTC | Made ini file for package/app config | 16 May 2016, 18:32:07 UTC |
| fb26324 | Jan Stanstrup | 16 May 2016, 18:29:14 UTC | this file does nothing. The one in the package dir is used! | 16 May 2016, 18:29:14 UTC |
| 9638dab | Steffen Neumann | 15 May 2016, 20:11:42 UTC | Ensure remote mongo connection | 15 May 2016, 20:11:42 UTC |
| 8ff7bec | Steffen Neumann | 15 May 2016, 20:08:33 UTC | Merge branch 'master' of https://github.com/stanstrup/PredRet | 15 May 2016, 20:08:33 UTC |
| ea1a821 | Jan Stanstrup | 15 May 2016, 12:41:06 UTC | k need to be smaller than the number of unique x values. But they need to be unique to some degree. So I round before setting the degrees of freedom. | 15 May 2016, 12:41:06 UTC |
| 1106daf | Steffen Neumann | 13 May 2016, 21:07:02 UTC | disable some UI stuff not supported in shiny / shinyBS anymore | 13 May 2016, 21:07:02 UTC |
| 9f548cf | Steffen Neumann | 13 May 2016, 19:49:00 UTC | disable progressbar lost in shinyBS, hardcode docker mongo | 13 May 2016, 19:49:00 UTC |
| b034d80 | Steffen Neumann | 13 May 2016, 16:05:33 UTC | bypass wordpress authentification | 13 May 2016, 16:05:33 UTC |
| 53c62ee | Jan Stanstrup | 18 March 2016, 09:33:55 UTC | Updated install instructions to include all the dependencies | 18 March 2016, 09:33:55 UTC |
| 4762f97 | stanstrup | 05 February 2016, 23:07:26 UTC | changed the script to download WB data to use the mwtabR package. | 05 February 2016, 23:07:26 UTC |
| 8274da8 | Jan Stanstrup | 26 November 2015, 15:42:33 UTC | added quering of metabolomicsworkbench studies mwtab data. | 26 November 2015, 15:42:33 UTC |
| bef0fc8 | Jan Stanstrup | 26 November 2015, 10:53:08 UTC | moved some files in _extra | 26 November 2015, 10:53:08 UTC |
| c753ccc | Jan Stanstrup | 26 November 2015, 10:41:27 UTC | removed example_datatable_with_selection since the app does it now | 26 November 2015, 10:41:27 UTC |
| e3290d4 | Jan Stanstrup | 26 November 2015, 10:40:01 UTC | removed function that has been added to rmongodb | 26 November 2015, 10:40:01 UTC |
| ead5c63 | Jan Stanstrup | 24 November 2015, 14:44:40 UTC | removed samples | 24 November 2015, 14:44:40 UTC |
| 54d17ab | Jan Stanstrup | 24 November 2015, 14:41:18 UTC | remvoed raw predret db file | 24 November 2015, 14:41:18 UTC |
| 845ec21 | Jan Stanstrup | 24 November 2015, 12:50:58 UTC | reognaized QSSR files. | 24 November 2015, 12:50:58 UTC |
| 596146d | Jan Stanstrup | 22 November 2015, 17:25:35 UTC | added rmongodb dependency install | 22 November 2015, 17:25:35 UTC |
| 22e611b | Jan Stanstrup | 22 November 2015, 17:02:13 UTC | Merge branch 'master' of github.com:stanstrup/PredRet | 22 November 2015, 17:02:13 UTC |
| 9452159 | Jan Stanstrup | 22 November 2015, 16:58:58 UTC | added installation instructions to README.md | 22 November 2015, 16:58:58 UTC |
| ef08f8a | Jan Stanstrup | 13 November 2015, 12:10:44 UTC | added license | 13 November 2015, 12:10:44 UTC |
| 4498bb7 | Jan Stanstrup | 11 November 2015, 10:17:10 UTC | started to add rcdk descriptors | 11 November 2015, 10:17:10 UTC |
| d2f81d0 | Jan Stanstrup | 09 November 2015, 18:57:10 UTC | PCA of compounds/descriptors | 09 November 2015, 18:57:10 UTC |
| 3327ea7 | Jan Stanstrup | 29 October 2015, 08:50:51 UTC | re-calculated models and wrote the models to a file to have a test set available | 29 October 2015, 08:50:51 UTC |
| 95ebd9c | Jan Stanstrup | 28 October 2015, 12:38:12 UTC | unneccesary entry in .gitignore | 28 October 2015, 12:38:12 UTC |
| 43656be | Jan Stanstrup | 28 October 2015, 12:36:24 UTC | merged gitignore files | 28 October 2015, 12:36:24 UTC |
| 6daf1bc | Jan Stanstrup | 28 October 2015, 11:28:19 UTC | readRDS and not loadRDS | 28 October 2015, 11:28:19 UTC |
| b12732b | Jan Stanstrup | 28 October 2015, 11:27:22 UTC | updated folder reference | 28 October 2015, 11:27:22 UTC |
| 08ca943 | Jan Stanstrup | 28 October 2015, 11:21:35 UTC | moved shiny widget function to the package and bumped version | 28 October 2015, 11:21:35 UTC |
| 6a34055 | Jan Stanstrup | 28 October 2015, 11:00:42 UTC | Renamed a folder | 28 October 2015, 11:00:42 UTC |
| 10d7e78 | Jan Stanstrup | 28 October 2015, 09:17:14 UTC | added some .ignore files | 28 October 2015, 09:17:14 UTC |
| 9a33d82 | Jan Stanstrup | 28 October 2015, 09:16:02 UTC | for structural similary added plot to optimize parameters | 28 October 2015, 09:16:02 UTC |
| c317b6a | Jan Stanstrup | 26 October 2015, 15:07:12 UTC | added pre-calculated models | 26 October 2015, 15:07:12 UTC |
| 933289d | Jan Stanstrup | 26 October 2015, 13:54:31 UTC | moved structural similarity based to its own folder | 26 October 2015, 13:54:31 UTC |
| a841b13 | Jan Stanstrup | 26 October 2015, 13:45:19 UTC | Cleaned up script and made it run out of the box. | 26 October 2015, 13:45:19 UTC |
| 6d20545 | Jan Stanstrup | 26 October 2015, 13:45:00 UTC | Added .gitattributes to repo | 26 October 2015, 13:45:00 UTC |
| d51d0b7 | Jan Stanstrup | 26 October 2015, 13:42:16 UTC | moved some files to "old" | 26 October 2015, 13:42:16 UTC |
| f2fca88 | Jan Stanstrup | 26 October 2015, 13:34:43 UTC | Added some test data to make it run out of the box | 26 October 2015, 13:34:43 UTC |
| c3a2af4 | Jan Stanstrup | 26 October 2015, 12:59:45 UTC | Script to build models for all systems seperately | 26 October 2015, 12:59:45 UTC |
| 7506388 | Jan Stanstrup | 26 October 2015, 12:58:48 UTC | Added all compounds as system descriptors | 26 October 2015, 12:58:48 UTC |
| c6f0258 | Jan Stanstrup | 26 October 2015, 12:57:23 UTC | expanded parameters | 26 October 2015, 12:57:23 UTC |
| eedf1e9 | Jan Stanstrup | 14 October 2015, 20:17:52 UTC | cleanup + failed attempt to make one model for all systems. | 14 October 2015, 20:17:52 UTC |
| 8f2e02d | Jan Stanstrup | 13 October 2015, 18:19:30 UTC | windows compatible multi-threading. added pls, nnet, mlpWeightDecay, svmPoly and neuralnet | 13 October 2015, 18:19:30 UTC |
| 0d3fc52 | Jan Stanstrup | 13 October 2015, 09:00:11 UTC | moved studd to obabel2R | 13 October 2015, 09:00:11 UTC |
| 08513a1 | Jan Stanstrup | 13 October 2015, 08:59:51 UTC | moved stuff to obabel2R | 13 October 2015, 08:59:51 UTC |
| be47a2d | Jan Stanstrup | 13 October 2015, 08:52:08 UTC | first script to do QSRR with predret. | 13 October 2015, 08:52:08 UTC |
| 63fd786 | Jan Stanstrup | 12 October 2015, 09:14:01 UTC | Merge branch 'master' of github.com:stanstrup/predret_shiny | 12 October 2015, 09:14:01 UTC |
| a50aeb1 | Jan Stanstrup | 12 October 2015, 09:13:38 UTC | checking for wrong package | 12 October 2015, 09:13:38 UTC |
| c337834 | Jan Stanstrup | 14 September 2015, 18:26:35 UTC | added massageR dependency instead of chemhelper | 14 September 2015, 18:26:35 UTC |
| bdd256a | Jan Stanstrup | 14 September 2015, 14:38:28 UTC | Updated to move some plot settings from Rplot_extra to the scripts | 14 September 2015, 14:38:28 UTC |
| d7a5b9e | Jan Stanstrup | 04 September 2015, 21:56:24 UTC | Added PredRet_list_models | 04 September 2015, 21:56:24 UTC |
| db3059b | Jan Stanstrup | 04 September 2015, 21:25:01 UTC | Added some spacers in the code | 04 September 2015, 21:25:01 UTC |
| b5346da | Jan Stanstrup | 04 September 2015, 21:22:48 UTC | removed database argument from PredRet_plot.model.fit | 04 September 2015, 21:22:48 UTC |
| 2582065 | Jan Stanstrup | 04 September 2015, 21:22:28 UTC | added systems argument to PredRet_get_db | 04 September 2015, 21:22:28 UTC |
| dfb79ef | Jan Stanstrup | 04 September 2015, 21:21:53 UTC | removed database argument for redRet_plot.model.fit | 04 September 2015, 21:21:53 UTC |
| 55dddf8 | Jan Stanstrup | 04 September 2015, 19:03:51 UTC | added from and to in PredRet_plot.model.fit | 04 September 2015, 19:03:51 UTC |
| b1fc8dc | Jan Stanstrup | 04 September 2015, 19:03:32 UTC | added from and to in PredRet_get_models | 04 September 2015, 19:03:32 UTC |
| e6d89b9 | Jan Stanstrup | 04 September 2015, 19:02:49 UTC | from_oid and to_oid in get_models | 04 September 2015, 19:02:49 UTC |
| 814af33 | Jan Stanstrup | 04 September 2015, 19:02:01 UTC | from_oid and to_oid in get_models | 04 September 2015, 19:02:01 UTC |
| e97843b | Jan Stanstrup | 04 September 2015, 18:25:31 UTC | added PredRet_plot.model.fit | 04 September 2015, 18:25:31 UTC |
| 675f620 | Jan Stanstrup | 04 September 2015, 18:24:48 UTC | added include.suspect to sys_comb_matrix | 04 September 2015, 18:24:48 UTC |
| c506f84 | Jan Stanstrup | 04 September 2015, 14:48:07 UTC | "plot" needed | 04 September 2015, 14:48:07 UTC |
| e233fd6 | Jan Stanstrup | 04 September 2015, 14:47:04 UTC | spacing | 04 September 2015, 14:47:04 UTC |
| 5adb6bf | Jan Stanstrup | 04 September 2015, 14:46:34 UTC | cleanup | 04 September 2015, 14:46:34 UTC |
| 334d786 | Jan Stanstrup | 04 September 2015, 14:23:22 UTC | renamed file. | 04 September 2015, 14:23:22 UTC |
| 9c77663 | Jan Stanstrup | 04 September 2015, 14:20:46 UTC | Added gradient to PredRet_plot.db.graph. | 04 September 2015, 14:20:46 UTC |
| a9b7138 | Jan Stanstrup | 04 September 2015, 12:33:30 UTC | Added PredRet_plot.db.graph | 04 September 2015, 12:33:30 UTC |
| 914a16b | Jan Stanstrup | 03 September 2015, 15:07:51 UTC | 1) added some automatic ordering that seems to look decent. 2) mark HILIC systems | 03 September 2015, 15:07:51 UTC |
| 4eb3b73 | Jan Stanstrup | 03 September 2015, 12:33:49 UTC | just some text alignment | 03 September 2015, 12:33:49 UTC |
| 877cf58 | Jan Stanstrup | 03 September 2015, 12:19:16 UTC | Added PredRet_plot.pred.cor, PredRet_plot.pred.error.abs, PredRet_plot.pred.error.rel, PredRet_plot.pred.pi.abs, PredRet_plot.pred.pi.rel. Made a separate file for the plots that were used in figure 3. | 03 September 2015, 12:19:16 UTC |
| 31c962f | Jan Stanstrup | 03 September 2015, 10:14:58 UTC | added plot_predret.db.count | 03 September 2015, 10:14:58 UTC |
| c468ced | Jan Stanstrup | 03 September 2015, 08:48:21 UTC | pulling frmo metabolomics workbench | 03 September 2015, 08:48:21 UTC |
| 742a141 | Jan Stanstrup | 02 September 2015, 19:58:43 UTC | Preparing to split out some functions to Rplot.extra | 02 September 2015, 19:58:43 UTC |
| 2d9f5ba | Jan Stanstrup | 21 August 2015, 13:07:00 UTC | Updated README to be slightly more informative | 21 August 2015, 13:07:00 UTC |
| 49dd94c | Jan Stanstrup | 20 August 2015, 12:02:07 UTC | Tried to weigh retention times by predicted logP. Doesn't work either. closes #42 | 20 August 2015, 12:02:07 UTC |
| 6c4ebb5 | Jan Stanstrup | 18 August 2015, 11:54:06 UTC | make sure levels are not dropped. | 18 August 2015, 11:54:06 UTC |
| e3dbd96 | Jan Stanstrup | 18 August 2015, 11:40:07 UTC | added "all data" to the plots. | 18 August 2015, 11:40:07 UTC |
