Bioplatforms Australia - Operational taxonomic unit (OTU) query system

BPA-OTU is a web-based portal into Operational Taxonomic Unit (OTU) data, developed to access data from the Australian Microbiome.

System overview

• The backend is implemented in Django, but uses SQLAlchemy for most database operations.
• The frontend is implemented in React and uses Plotly for charts and Leaflet for maps. It has its own webserver, separate from Django, which serves the React assets and also proxies requests from the user interface through to Django.
• In production, the system requires that the browser session be logged in to the configured CKAN instance (see settings.py). This is an administrative restriction, and the system doesn't require CKAN authentication for functionality.
• All data for the system is contained within a Postgres database which is loaded from a set of files by an ingest operation (see below). Some ancillary data is fetched using the Python ckanapi (e.g. sample site images and sample metagenome data). For this reason the docker containers (at least runserver and celeryworker) need to run with a valid CKAN_API_KEY environment variable (see ./.env_local and ./docker-compose.yml).
• It depends on another Bioplatforms Australia project called bpa-ingest (maintained externally). The version of bpa-ingest used is maintained in the runtime-requirements.txt file. When updating the AM metadata schema, the bpa-ingest repository requires changes. These changes will be associated with a git tag by the bpa-ingest team for the new version. The entry in runtime-requirements.txt must be updated to use the version at this new tag. Note: This dependency was handled previously as a git submodule.
• For development, Django runs in a Docker container, while the frontend webserver is started from a shell prompt outside of the container. The container mounts ./ as a volume, which means that Django will monitor all of its *.py files and restart when they are updated outside of the container.
• The production instance is hosted at https://data.bioplatforms.com/
• For production, both Django and the frontend webserver run in Docker containers.
• Deployment into production from github is performed by Bioplatforms Australia using CircleCI

Development environment setup

Backend (Django)

• Install docker and compose

  • Note: the Docker compose plugin (docker compose) does not seem to work with the docker-compose-build.yml file, but the older executable (docker-compose) does work
  • On the docker compose install page, there is a note that Compose V1 won't be supported anymore from the end of June 2023 (which may affect these steps)

• Generate ./.env_local. This should contain KEY=value lines. See ./.env for keys. This must have a valid CKAN_API_KEY so that site images and sample metagenome data can be fetched during development. You can use your personal CKAN_API_KEY in the development environment. This key can be found on the profile page after logging on to the bioplatforms.com data portal.

  Note that .env_local is used to supply environment variables to the backend running in a docker container. Don't confuse this with the various .env.* files that can be used by React to supply environment variables to the frontendinfo

  In particular, the only purpose of ./.env is to document the available keys for manual generation of ./.env_local.

  Ensure that other keys have a value set so the page will work (dummy values are fine). In particaular, CKAN_DEVEL_USER_EMAIL and BPAOTU_AUTH_SECRET_KEY need values, and possibly others.

• Build the docker images

  docker-compose -f docker-compose-build.yml build base dev

• Start all of the containers

  docker-compose up

  There are 4 containers: runserver, db, cache, celeryworker

  If the local machine already has a postgresql server instance it will need to be stopped, since the ports will conflict (sudo service postgresql stop)

  This will start the docker containers attached to the current terminal process. If you want the containers to persist running after closing the terminal, start the containers with the -d argument:

  docker-compose up -d

  And then manage the containers with usual docker commands (docker-compose ps, docker-compose stop, docker-compose start)

Ingest

Once the BE is operational it's possible to do a data ingest. This is described in detail in the Input data description section. For quick reference:

/path/to/bpaotu is the app root (i.e. where docker-compose.yml is)

• Extract the ingest archive to /path/to/bpaotu/data/dev

  tar -zxvf </path/to/dataarchive.tar.gz> -C /path/to/bpaotu/data/dev

• Update the sample contextual database for the import

  cp /path/to/bpaotu/data/dev/$ingest_dir/db/AM_db_* /path/to/bpaotu/data/dev/amd-metadata/amd-samplecontextual/

• Run the otu_ingest management task on the app container

  docker-compose exec runserver bash

  /app/docker-entrypoint.sh django-admin otu_ingest $ingest_dir $yyyy-mm-dd --use-sql-context --no-force-fetch

  Where: $ingest_dir is the directory of the extracted ingest archive (note: tab complete will work here), $yyyy-mm-dd is the date of the ingest (i.e. today's date)

Frontend (React)

These steps are performed in a separate terminal, i.e. not in the container, and from the frontend/ directory.

• Install node

  • The required version is in the frontend/package.json under the `"engines"`` property
  • Most systems will already have a version of node installed. The easiest way to install the required version for this app is to use nvm (Node Version Manager)
  • Once nvm is installed, install the required version of node, e.g.: nvm install x.y.z
  • There is also a file in the frontend/ directory called .nvmrc that specifies the version of node to be used for this project in the event that the local system has multiple versions of node.

• Install node modules for the web app

  • Run yarn install to install the node modules

• Start the React frontend

  • Run yarn start
  • The page will be accessible on port 3000 by default

Input data description

BPA-OTU loads input data to generate a PostgreSQL schema named otu. The importer functionality completely erases all previously loaded data.

Three categories of file are ingested:

• contextual metadata (extension: .xlsx for Excel file [default] or .db for SQLite DB)
• taxonomy files (extension: .taxonomy)
• OTU abundance tables (extension: .txt)

Note that /data/dev is a mount point in a Docker container. See ./docker-compose.yml

By default the contextual metadata will be downloaded during the ingest operation, or it can be provided as either a sqlite database or an Excel spreadsheet

./data/dev/amd-metadata/amd-samplecontextual/*.db # sqlite database
./data/dev/amd-metadata/amd-samplecontextual/*.xlsx # Excel spreadsheet

See "Additional arguments" below for more context on these.

Abundance and taxonomy files must be placed under a base directory for the particular ingest $dir, which is under the mount point for the Docker container, structured as follows:

./data/dev/$dir/$amplicon_code/*.txt.gz
./data/dev/$dir/$amplicon_code/*.$classifier_db.$classifier_method.taxonomy.gz

$classifier_db and $classifier_method describe the database and method used to generate a given taxonomy. They can be arbitrary strings.

The ingest is then run as a Django management command. To run this you will need to shell into the runserver container

cd ~/bpaotu # or wherever docker-compose.yml lives
# either this
docker-compose exec runserver bash
# or this
docker exec -it bpaotu_runserver_1 bash

## Either ingest using local sqlite db file for contextual metadata...
root@05abc9e1ecb2:~# /app/docker-entrypoint.sh django-admin otu_ingest $dir $yyyy_mm_dd --use-sql-context --no-force-fetch

## or download contextual metadata and use that:
root@420c1d1e9fe4:~# /app/docker-entrypoint.sh django-admin otu_ingest $dir $yyyy_mm_dd

If docker-compose exec runserver bash does not work, then find the id of the container with docker container ls (the system will need to be running for this to work, i.e. with docker-compose up) and then run docker exec -it 2361ab2339af bash (name will be different for the reader)

$dir is the base directory for the abundance and taxonomy files.

$yyyy_mm_dd is the ingest date .e.g. 2022-01-01

Example usage:

Get data file, unarchive and copy data to ./data/dev, and ingest data using a particular date:

cd ./data/dev
tar -xvzf </path/to/dataarchive.tar.gz> ./

cd ~/bpaotu # or wherever docker-compose.yml lives
docker-compose exec runserver bash
/app/docker-entrypoint.sh django-admin otu_ingest AM_data_db_submit_202303211107/ 2023-11-29 --use-sql-context --no-force-fetch

Additional arguments:

NOTE: the order is important if supplying both of these arguments

• --use-sql-context: Add this to use contextual metadata file in format of SQLite DB instead of XLSX file (default: use XLSX file)
• --no-force-fetch: Add this to avoid fetch of contextual metadata file from server and instead use the one available in local folder (default: fetch from server)

Contextual Metadata

This file describes sample specific metadata. The current schema of the contextual metadata can be found here

Taxonomy files

A gzip-compressed tab-delimited file with extension .taxonomy.gz

The first row of this file must contain a header. The required header fields are:

#OTU ID\tkingdom\tphylum\tclass\torder\tfamily\tgenus\tspecies\tamplicon\ttraits

or

#OTU ID\tkingdom\tsupergroup\tdivision\tclass\torder\tfamily\tgenus\tspecies\tamplicon\ttraits

Each column value is an arbitrary character string, with the following restrictions:

• #OTU ID: a string describing the OTU (GATC string, md5sum or string prefixed with mxa_)
• kingdom...species: taxon as a text string, e.g., d_Bacteria
• amplicon: text string (e.g. 16S, A16S, 18S, ITS, ...)
• traits: text string (multiple traits are comma separated)

NB: Taxonomic ranks must be forward filled with last known field assignment if empty (e.g. dbacteria, dbacteria_unclassified, dbacteria_unclassified, dbacteria_unclassified, dbacteria_unclassified, dbacteria_unclassified, d__bacteria_unclassified)

Example:

hou098@terrible-hf:~/bpaotu$ zcat  data/dev/202203050842/16S/16S_PWSW_seqs_listSET_OTU_taxon_20220304_withAMPLICON_FAPROTAXv124.silva132.SKlearn.taxonomy.gz  | head -4
#OTU ID confidence  kingdom phylum  class order family  genus species amplicon  traits
GATTGGCTCACGGACGCAAAACCACCAAAAAACACGTGACGTTACTGGTTGTCCGTCCTTTTGGTTTTTTTGCCCTTCTATGGTAATGCTATGAGTGCTTTTTGCAAAATGCTGCTCTGGGATTCGCTCCCGAACGCAACGCGCTACCTATTACTACTATCATAATTACATCACGCAAATTCAGGAGCTCATCAATGGTGAGCCAGCCAAGTTCATTCAAGATAGGTGAAATATGATCAAATTTCTTAGTATTAGTCAAAATACGGGCAGCAAAATTTTGTATAAGTTGTAGTTTATGAACATTATCCTTTGAAGTCCCAGACCATACAGTAGAACAGTAAAATAATTTACTAAAAACTAGTGAATTCAAAATGGTGTTCAATACCTCTCTAGAAAATAGGTGACGGACTCTATTTACTTGACATAAAGTAGATAAAAGGGAAGAACTAAGTGATGTAACGTAGTCATTAAAGTTAAAGTTCGAGTCTAGCAGAAGCCACGGGTTTTAACTCTTGACCAAGAAAAGGCACAGTGACATCTGGGAGCTGAGATAGGAGCTGTCTTACTCCGAA  0.4340600531226606  d__Unassigned d__Unassigned_unclassified  d__Unassigned_unclassified  d__Unassigned_unclassified  d__Unassigned_unclassified  d__Unassigned_unclassified  d__Unassigned_unclassified  27f519r_bacteria
AACGAACGCCGGCGGCGTGCTTAACACATGCAAGTCGAACGCGAAAGCCTGGGCAACTGGGCGAGTAGAGTGGCGAACGGGTGAGTAATACGTGAGTAACCTGCCCTTGAGTGGGGAATAACTCCTCGAAAGGGGAGCTAATACCGCATAAGACCACGACCCCGATGGGAGTTGCGGTCAAAGGTGGCCTCATGCACCAGAGCGTTTGGGCACAGATTCTGCGTGCCGGAAAAGAATCTGTACCCCAGCGCTTTGTCAGTGAAGCTATCGCTTGAGGAGGGGCTCGCGGCCCATCAGCTAGTTGGTAGGGTAATGGCCTACCAAGGCGACGACGGGTAGCTGGTCTGAGAGGACGACCAGCCACACGGGAATTGAGAGACGGTCCCGACTCCTACGGGAGGCAGCAGTGGGGAATCTTGGGCAATGGGGGAAACCCTGACCCAGCGACGCCGCGTGGGGGATGAAGGCCTTCGGGTTGTAAACCCCTGTTCGGTGGGACGAACATCTTCCCATGAACAGTGGGAAGATTTGACGGTACCACCAGAGTAAGCCCCGGCTAACTCCGTGC  0.9999802845765206  d__Bacteria d__Bacteria_unclassified  d__Bacteria_unclassified  d__Bacteria_unclassified  d__Bacteria_unclassified  d__Bacteria_unclassified  d__Bacteria_unclassified  27f519r_bacteria
GATGAACGCTGGCGGCGTGCTTAACACATGCAAGTCGAACGGTAACAGGCTTTCACTGTTTACTGCTCTTCTTTCGATATGGAGCAAAGGTTTTCCAAACCTTATTCCTAACGGAGGAGTATCATCTCGTACTTTGACCTAGTCAAGATACGAAATGTAGAGAAGTGAAGAGTGAAAGTGCTGACGAGTGGCGGACGGCTGAGTAACGCGTGGGAACGTGCCCCAAAGTGAGGGATAAGCACCGGAAACGGTGTCTAATACCGCATATGATCTTCGGATTAAAGCAGAAATGCGCTTTGGGAGCGGCCCGCGTTGGATTAGGTAGTTGGTGAGGTAAAGGCTCACCAAGCCGACGATCCATAGCTGGTCTGAGAGGATGACCAGCCAGACTGGAACTGAGACACGGTCCAGACTCCTACGGGAGGCAGCAGTGAGGAATCTTCCACAATGGGCGAAAGCCTGATGGAGCAACGCCGCGTGCAGGATGAAGGCCTTAGGGTCGTAAACTGCTTTTATTAGTGAGGAATATGACGGTAACTAATGAATAAGGGTCGGCTAACTACGTGC 0.8979041295444753  d__Bacteria p__Patescibacteria  c__Saccharimonadia  o__Saccharimonadales  f__Saccharimonadales  g__Saccharimonadales  g__Saccharimonadales_unclassified 27f519r_bacteria

Abundance files

A gzip-compressed tab-delimited file with the extension .txt.gz

The first row is a header, with the following format:

#OTU ID\tSample_only\tAbundance\tAbundance_20K

Each column has the following format:

• #OTU ID: text string, corresponding to the strings in the taxonomy file
• Sample_only: the identifier for the sample ID for which this column specifies abundance
• Abundance (floating point) : the abundance of the OTU in the sample
• Abundance_20K (integer): the abundance of the OTU in the sample after randomly sub-sampling 20,000 reads.

Missing values for Abundance or Abundance_20K are indicated by empty strings. Abundance can be the last field on the line if Abundance_20K is missing.

Example:

#OTU ID Sample_only Abundance Abundance_20K
AAAAGAAGTAAGTAGTCTAACCGCAAGGAGGGCGCTTACCACTTTGTGATTCATGACTGGGG  21646 17
AAAAGAAGTAAGTAGTCTAACCGTTTACGGAGGGCGCTTACCACTTTGTGATTCATGACTGGGG  21653 14
AAAAGAAGTAGATAGCTTAACCTTCGGGAGGGCGTTTACCACTTTGTGATTCATGACTGGGG  21644 70  2

Database visualisation

To generate an SVG diagram of the database schema, install the postgresql-autodoc and graphviz packages (Ubuntu), and then

PGPASSWORD=$db_password postgresql_autodoc -d webapp -h localhost -u webapp -s otu
dot  -Tsvg webapp.dot  > webapp.svg

Database login

Start a bash terminal on the db container and run log into psql with the webapp role:

psql -U webapp

Then set the search path to the "otu" schema at the psql prompt

SET search_path TO otu;

Deployments

Bioplatforms Australia - Australian Microbiome Search Facility

Licence

Copyright © 2017, Bioplatforms Australia.

BPA OTU is released under the GNU Affero GPL. See source for a licence copy.

Contributing

• Fork next_release branch
• Make changes on a feature branch
• Submit pull request