{"id":22011460,"url":"https://github.com/michaelwenk/sherlock-frontend","last_synced_at":"2026-04-11T08:03:48.461Z","repository":{"id":38387476,"uuid":"342035243","full_name":"michaelwenk/sherlock-frontend","owner":"michaelwenk","description":"Frontend for 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[![License](https://img.shields.io/badge/License-MIT%202.0-blue.svg)](https://opensource.org/licenses/MIt) [![GitHub contributors](https://img.shields.io/github/contributors/michaelwenk/sherlock-frontend.svg)](https://github.com/michaelwenk/sherlock-frontend/graphs/contributors/) [![GitHub issues](https://img.shields.io/github/issues/michaelwenk/sherlock-frontend.svg)](https://github.com/michaelwenk/sherlock-frontend/issues/) [![GitHub release](https://img.shields.io/github/release/michaelwenk/sherlock-frontend.svg)](https://github.com/michaelwenk/sherlock-frontend/releases/)\n\n\u003cimg width=\"150\" alt=\"sherlock-logo\" src=\"public/Sherlock.png\" align=\"right\"\u003e\n\n# Sherlock (Frontend)\n\nFrontend service for [Sherlock](https://github.com/michaelwenk/sherlock).\n\nA [user manual](/public/Sherlock_manual.pdf) and [publication](https://doi.org/10.3390/molecules28031448) are available.\n\n## Main Components\n\n### NMRium\n\n[NMRium](https://github.com/cheminfo/nmrium) is used as component for the (pre-)processing and visualization of 1D/2D NMR data.\n\nIn addition to that, it contains a summary panel consisting of a correlation table and certain parameters to set, i.e. a molecular formula:\n\n\u003cdiv align=\"center\"\u003e\n    \u003cimg width=\"700\" alt=\"screenshot_nmrium_1\" src=\"public/screenshots/1_sherlock_nmrium_mf.png\"\u003e\n\u003c/div\u003e\n\nThis information is then used in dereplication or elucidation process in Sherlock.\n\n### Sherlock\n\n[Sherlock](https://github.com/michaelwenk/sherlock) aims to support the dereplication or elucidation of (un)known natural products.\n\nFor both procedures it is allowed to set parameters beforehand.\nHere is an example for elucidation parameter settings:\n\n\u003cdiv align=\"center\"\u003e\n    \u003cimg width=\"700\" alt=\"screenshot_sherlock_2\"\n    src=\"public/screenshots/2_sherlock_detections_mcd.png\"\u003e\n\u003c/div\u003e\n\nA molecular connectivity diagram can be enabled to have an overview of the correlations (first button in upper left button list).\n\nNext to the detection of structural constrains (hybridizations, set/forbidden neighbors) for carbons by statistics (blue frame), Sherlock provides also the search for fragments (red frames) where both can be used during the structure generation process. The user can decide wether a substructure should be included or not.\nCustom fragments can be imported (MOL file format) or drawn/edited in a structural editor view when clicking on the blue \"+\" button in fragment table header.\n\n\u003cdiv align=\"center\"\u003e\n    \u003cimg width=\"700\" alt=\"screenshot_sherlock_3\"\n    src=\"public/screenshots/3_sherlock_statistics_fragments.png\"\u003e\n\u003c/div\u003e\n\nWhen the dereplication or elucidation process has finished, a list of ranked structure proposals appears. Some meta information is provided, including an expandable table which holds the signal-atom assignment of the result and the matching signal-signal pairs to the query spectrum.\nThe result can be downloaded as SDF.\n\n\u003cdiv align=\"center\"\u003e\n    \u003cimg width=\"700\" alt=\"screenshot_sherlock_4\"\n    src=\"public/screenshots/4_sherlock_result.png\"\u003e\n\u003c/div\u003e\n\nThe result is stored automatically by Sherlock to offer the retrieval of previously run elucidation tasks at any time.\n\n\u003cdiv align=\"center\"\u003e\n    \u003cimg width=\"700\" alt=\"screenshot_sherlock_5\"\n    src=\"public/screenshots/5_sherlock_retrieval.png\"\u003e\n\u003c/div\u003e\n\n## Usage\n\n### Docker and Application Start/Stop\n\nThis project uses [Docker](https://www.docker.com). Make sure that docker is installed.\n\n#### Use pre-built Container Image\n\nUse this command to download the pre-built image from Docker Hub:\n\n    docker pull michaelwenk/sherlock-frontend\n\n#### Start\n\nTo start this service (in detached mode) use:\n\n    docker run -d -p 3001:5000 --name sherlock-frontend michaelwenk/sherlock-frontend\n\nThe web service is now accessible through the web browser. The localhost and selected port is used as address:\n\n    http://localhost:3001/\n\n#### Stop\n\nTo stop this application use\n\n    docker stop sherlock-frontend\n\n#### Build of Container Image\n\nIf you want to build the container image by yourself, you need to first clone this repository and change the directory:\n\n    git clone https://github.com/michaelwenk/sherlock-frontend.git\n    cd sherlock-frontend\n\nThen build the container image using following command:\n\n    docker build -t michaelwenk/sherlock-frontend .\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmichaelwenk%2Fsherlock-frontend","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmichaelwenk%2Fsherlock-frontend","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmichaelwenk%2Fsherlock-frontend/lists"}