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.github/workflows/create-docker2.yml

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Dockerfile-server

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@@ -15,4 +15,4 @@ COPY api/schemas ./swagger-ui/schemas
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COPY entrypoint-mb3server.sh ./entrypoint-mb3server.sh
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EXPOSE 8080
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ENTRYPOINT sh entrypoint-mb3server.sh "${MB3_API_URL}"
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ENTRYPOINT sh entrypoint-mb3server.sh "${MB3_API_URL}" "${MB3_API_BASE_URL}"

README.md

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@@ -60,8 +60,6 @@ Now use _docker compose_ to start the system (in daemon mode):
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> [!NOTE]
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> Initially, the property _MB_DB_INIT_ is set to _true_. Change that value to _false_ after the database was filled within the first start. The database filling takes some time. The _mb3tool_ service is responsible for that and stops after finishing that task.
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The frontend can (by default) be accessed in the webbrowser at http://localhost:8080/MassBank/.
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To stop the system use:
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docker compose down -v
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And _DISTRIBUTOR_URL_ should contain the URL to the distributor's imprint/website.
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#### Title in Browser Tab
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To customise the title in the web browser change the _MB3_FRONTEND_BROWSER_TAB_TITLE_ property.
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#### Introduction/Welcome Text
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A substitution of the text below the MassBank logo on the homepage is possible via editing _MB3_FRONTEND_HOMEPAGE_INTRO_TEXT_.
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#### Overwrite/Disable the News and Funding Section on Homepage
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Both _MB3_FRONTEND_HOMEPAGE_NEWS_SECTION_TEXT_ and _MB3_FRONTEND_HOMEPAGE_FUNDING_SECTION_TEXT_ can be non-empty strings to replace the news and funding section content on the homepage with a free text. Set the value "disabled" to disable a section.
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#### Add additional Section to Homepage
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To enable a custom section with free text content set the variable _MB3_FRONTEND_HOMEPAGE_ADDITIONAL_SECTION_NAME_ and _MB3_FRONTEND_HOMEPAGE_ADDITIONAL_SECTION_TEXT_. As the names indicate, the first stands for the section name while the latter is the text to fill that section.
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### Troubleshooting
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In case your system is different from linux/amd64 then a warning might appear after starting docker compose:
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Description is coming soon.
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# Frontend
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The frontend can by default be accessed in the webbrowser at http://localhost:8080/MassBank and is composed via:
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http://${MB3_FRONTEND_HOST}:${MB3_FRONTEND_PORT}${MB3_FRONTEND_BASE_URL}
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# REST API
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There is a [graphical interface](https://msbi.ipb-halle.de/MassBank-api/ui/) by means of Swagger UI to have insights into the different API endpoints and their specifications at our test instance.
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To access this on your running instance, just visit the API URL in the browser. By default it is http://localhost:8081 and is defined by the environment variable _MB3_API_URL_.
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To access this on your running instance, just visit the API URL in the browser. By default it is http://localhost:8081/MassBank-api and is defined by the environment variable _MB3_API_URL_ and concatenated via:
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http://${MB3_API_HOST}:${MB3_API_PORT}${MB3_API_BASE_URL}
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## Examples
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{MB3_API_URL}/records?inchi_key=KWILGNNWGSNMPA-UHFFFAOYSA-N
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The corresponding URL with default value (http://localhost:8081) is:
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The corresponding URL with default value (http://localhost:8081/MassBank-api) is:
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http://localhost:8081/records?inchi_key=KWILGNNWGSNMPA-UHFFFAOYSA-N
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http://localhost:8081/MassBank-api/records?inchi_key=KWILGNNWGSNMPA-UHFFFAOYSA-N
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For example, to obtain the results via cURL use:
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curl -X GET "http://localhost:8081/records?inchi_key=KWILGNNWGSNMPA-UHFFFAOYSA-N"
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curl -X GET "http://localhost:8081/MassBank-api/records?inchi_key=KWILGNNWGSNMPA-UHFFFAOYSA-N"
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The result is a set of complete MassBank records in JSON format.
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#### Compound Name
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To receive all records to the compound name _mellein_ use:
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http://localhost:8081/records?compound_name=mellein
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http://localhost:8081/MassBank-api/records?compound_name=mellein
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### _/records/search_ Endpoint
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#### Compound Class
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To receive all accession belonging to the compound class _natural product_ use:
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http://localhost:8081/records/search?compound_class=natural+product
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http://localhost:8081/MassBank-api/records/search?compound_class=natural+product
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The result is a set of MassBank record IDs (accessions).
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#### MS Type and Ion Mode
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A request for searching MS2 spectra and negative ion mode looks like:
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http://localhost:8081/records/search?ms_type=MS2&ion_mode=NEGATIVE
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http://localhost:8081/MassBank-api/records/search?ms_type=MS2&ion_mode=NEGATIVE
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#### Similarity Search
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and threshold value 0.8 looks like:
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http://localhost:8081/records/search?peak_list=133.0648%3B225%2C151.0754%3B94%2C155.9743%3B112%2C161.0597%3B999%2C179.0703%3B750&peak_list_threshold=0.8
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http://localhost:8081/MassBank-api/records/search?peak_list=133.0648%3B225%2C151.0754%3B94%2C155.9743%3B112%2C161.0597%3B999%2C179.0703%3B750&peak_list_threshold=0.8
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The result is a set of MassBank record IDs (accessions) and the corresponding similarity score in JSON format. The calculation is done by the [matchms](https://github.com/matchms/matchms) package used in our [similarity service](https://github.com/MassBank/MassBank3-similarity-service).

api/openapi.yaml

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info:
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title: "MassBank3 API"
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version: "3.0"
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# servers:
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# - url: "http://localhost:8081"
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paths:
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/records:
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parameters:

charts/custom-values.yaml

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charts/massbank3-dbtool/.helmignore

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charts/massbank3-dbtool/Chart.yaml

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charts/massbank3-dbtool/templates/_helpers.tpl

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charts/massbank3-dbtool/templates/job.yaml

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charts/massbank3-dbtool/values.yaml

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