Description

This application is available on Nprod.net

The dataset is from the LOTUS initiative and Wikidata.

Requirements

• Dash for its web ui.
• EPAM's Ketcher for the molecule editor.
• Rdkit for the molecule massaging.

Install & use

The docker compose way (recommended)

docker-compose run -it backend python update.py  # You do not have to run it everytime, but that's recommended until we have a schema versioning
docker-compose up --build

The web server is then available on http://localhost:3000 and the API on http://localhost:5000.

Run tests

make tests

The manual way

To run it yourself, the source is available at: https://github.com/lotusnprod/lotus-search:

• Install dependencies using poetry
  • If you do not have poetry installed:
    • curl -sSL https://install.python-poetry.org | python3 -
  • Then:
    • poetry self update && poetry update && poetry install
• Run python update.py (takes a few minutes)
• Run uvicorn main:app --reload (almost instant)

Authors

Adriano Rutz, is the one that pushed me into that, we are both part of the team behind LOTUS.

Jonathan Bisson

• Personal website: https://www.bjonnh.net
• You can find me on mastodon too(t): https://mastodon.social/@bjonnh

Adriano Rutz

• Personal website: https://adafede.github.io
• And on mastodon: https://mastodon.online/@adafede

Data safety

Your molecules are never stored unless they make our service crash.

But if your molecules are super secret, it is like your extremities, don't insert them in machines you don't know or understand.

Also, this is an experimental tool meant to test things, you're not supposed to rely on it for anything important, and it comes with no warranty or support whatsoever.

License and legalese

https://raw.githubusercontent.com/lotusnprod/lotus-search/main/LICENSE