MolTools

MolTools is a web-based toolbelt for visualizing and analyzing natural product compounds.

Visit the MolTools toolbelt here.

Run locally for development

Server

Create a local environment with conda and install server side dependencies with pip from src/server/requirements.txt:

conda create -n moltools python=3.10
conda activate moltools
pip install -r src/server/requirements.txt

Client

First install NPM package manager and Node.js on your device.

Then install client side dependencies with NPM from src/client/package.json:

cd src/client
npm install

Run

Run the server in one terminal:

python3 ./app/server/api.py

Run the client in another terminal:

cd src/client
npm start

Visit http://localhost:3000/ to view the app.

Run with Docker

Run the following script to build and run the app in Docker:

run_docker.sh <api_port> <client_port> -d

The app will be available at http://localhost:<client_port>/.

Rebuild Docker image

Run the following script to rebuild the Docker image:

SERVER_PORT=<server_port> CLIENT_PORT=<client_port> BROWSER_PORT=<browser_port> DATABASE_PORT=<database_port> docker-compose build