PROPTIMUS LIVE is a freely available application for the constrained α-carbons optimisation of (but not limited to) ML-predicted protein structures. It is powered by the GFN-Force-Field, accelerated by a divide-and-conquer RAPHAN approach. The details about the methodology and usage are described in the manual. This website is free and open to all users, with no login requirement.
To run PROPTIMUS LIVE locally, you will need to have Python 3.11, pip, optimisation software xtb and toolkit bun installed.
Start the backend by running the commands:
cd proptimus_live/api/proptimus-api
python3.11 -m venv venv
. venv/bin/activate
pip install -r requirements.txt # this step is essential only on the first start
cd app/
export FLASK_APP=routes.py
flask runStart the backend by running the commands:
cd proptimus_live/ui/proptimus-ui
bun install # this step is essential only on the first start
bun run devPoint your browser to localhost:3000/.
MIT