This python library designs PKSs automatically from chemical structures.
docker build -t retrotide .
docker run -it --volume "${PWD}:/app" --workdir /app retrotide bash
docker run -it --volume "${PWD}:/app" --workdir /app -p 8888:8888 retrotide jupyter notebook --no-browser --ip=0.0.0.0 --allow-root
RetroTide Copyright (c) 2024, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy) and Northwestern University. All rights reserved.
If you have questions about your rights to use or distribute this software, please contact Berkeley Lab's Intellectual Property Office at IPO@lbl.gov.
NOTICE. This Software was developed under funding from the U.S. Department of Energy and the U.S. Government consequently retains certain rights. As such, the U.S. Government has been granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the Software to reproduce, distribute copies to the public, prepare derivative works, and perform publicly and display publicly, and to permit others to do so.
KR Swaps: A stereochemistry correction algorithm for computer-aided chimeric type I polyketide synthase design (KR Swaps) Copyright (c) 2026, Northwestern University. All rights reserved.
If you have questions about your rights to use or distribute this software, please contact Berkeley Lab's Intellectual Property Office at IPO@lbl.gov.
NOTICE. This Software was developed under funding from the U.S. Department of Energy and the U.S. Government consequently retains certain rights. As such, the U.S. Government has been granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the Software to reproduce, distribute copies to the public, prepare derivative works, and perform publicly and display publicly, and to permit others to do so.
The RetroTide license is located in license.txt, and the KR Swaps license is located in krswaps/license.txt